3-Trifluoromethylisobutyranilide

HCID 137264
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Basic information

CAS
1939-27-1
Standard SMILES
CC(C)C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey
GETMKVRSDFVVHL-UHFFFAOYSA-N
Molecular formula
C11H12F3NO
Average molar mass
231.21 g/mol
Monoisotopic mass
231.08709866

Names & identifiers

Preferred name
3-Trifluoromethylisobutyranilide
IUPAC
2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
English name
3'-Trifluoromethylisobutyranilide
Molecular formula
C11H12F3NO
Molecular weight
231.21

Names & synonyms

1939-27-13'-Trifluoromethylisobutyranilide2-Methyl-N-[3-(trifluoromethyl)phenyl]propanamide3-TrifluoromethylisobutyranilideDTXSID5057674V3NS36X991DTXCID6031463EC 406-740-4FLUTAMIDE IMPURITY E [EP IMPURITY]2-METHYL-N-(3-(TRIFLUOROMETHYL)PHENYL)PROPANAMIDEPROPANAMIDE, 2-METHYL-N-(3-(TRIFLUOROMETHYL)PHENYL)-M-PROPIONOTOLUIDIDE, .ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-2-METHYL-
Show more names
TIMTEC-BB SBB008101Flutamide Impurity E2-Methyl-N-[3-(trifluoromethyl)phenEthanone, 1-(2-hydroxy-4,5-dimethylphenyl)-Flutamide Impurity 5 (Flutamide EP Impurity E)2-Methyl-N-(a,a,a-trifluoro-M-tolyl)propionaMide
FLUTAMIDE IMPURITY E (EP IMPURITY)RefChem:505491M-PROPIONOTOLUIDIDE, ALPHA,ALPHA,ALPHA-TRIFLUORO-2-METHYL-406-740-4N-(3-(Trifluoromethyl)phenyl)isobutyramide3'-Trifluoromethyl-iso-butyranilideFlutamide EP impurity EMFCD00043455

Database identifiers

CAS
1939-27-1
PubChem CID
137264
DTXSID
DTXSID5057674
ChEMBL
CHEMBL3561475
UNII
V3NS36X991
EC Number
406-740-4、641-873-3
Nikkaji
J2.318.247E

Properties

Computed structural properties

XLogP
3.6
Topological polar surface area
29.1 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
4
Rotatable bonds
2
Heavy atoms
16

Experimental & physicochemical properties

PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008

Physicochemical properties

Melting point
100 · 100-101 °C
Boiling point
313.5 · 313.5±42.0 °C(Predicted)
Density
1.22 · 1.220±0.06 g/cm3(Predicted)
storage temp.
2 · 2-8°C
solubility
Chloroform (Slightly), Methanol (Slightly)
pka
14.33 · 14.33±0.70(Predicted)

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

H373 **: May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]

P260, P273, P319, P391, and P501 (click each P-code to see the statement)

Warning

H373 (100%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]

P260, P273, P319, P391, and P501 (click each P-code to see the statement)

Hazard information

Regulatory InformationREACH registered substance: 3'-trifluoromethylisobutyranilide (EC: 406-740-4)
Hazard Classes and Categories · 3 items

STOT RE 2 (100%)

Specific target organ toxicity (repeated exposure) - category 2

STOT RE 2 *

Safety data

risk_code
48/22-51/53
Signal word
Warning
Symbol(GHS)
GHS08,GHS09
hazard_code
Xn,N
safety_code
22-36-61
Hazard statements
H373-H411

Chemistry & industry

Applications

Uses2-Methyl-N-[3-(trifluoromethyl)phenyl]propanamide is used as a reagent to synthesize Flutamide (F598850), an oral nonsteroidal antiandrogen that is hepatotoxic and commonly used to treat patients with prostate cancer.

Upstream & downstream products

Suppliers38 total

南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
广州佳途科技股份有限公司81960175 18933936954 · [email protected]

Related reactions

2 records
New reaction record

Compound notes

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