2-{[2-Chloro-4-(trifluoromethyl)phenyl]amino}-3-methylbutanoic acid

HCID 3947643CAS 76338-73-3
Substructure searchFind similar structures

Basic information

Standard SMILES
CC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)O
InChIKey
YKSHSSFDOHACTC-UHFFFAOYSA-N
Molecular formula
C12H13ClF3NO2
Average molar mass
295.68 g/mol
Monoisotopic mass
295.058691

Names & identifiers

Preferred name
2-{[2-Chloro-4-(trifluoromethyl)phenyl]amino}-3-methylbutanoic acid
IUPAC
2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoic acid

Names & synonyms

2-{[2-chloro-4-(trifluoromethyl)phenyl]amino}-3-methylbutanoic acidDTXSID9013492382-[[2-Chloro-4-(trifluoromethyl)phenyl]amino]-3-methylbutanoic Acid2-((2-chloro-4-(trifluoromethyl)phenyl)amino)-3-methylbutanoic acidRefChem:483865DTXCID70212678831-995-776338-73-3(2-Chloro-4-(trifluoromethyl)phenyl)valine2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoic acidValine, N-(2-chloro-4-(trifluoromethyl)phenyl)-MFCD00498470
Show more names
Enamine_0000852-(2-Chloro-4-trifluoromethyl-phenylamino)-3-methyl-butyric acid2-(2-CHLORO-4-(TRIFLUOROMETHYL)ANILINO)-3-METHYLBUTANOIC ACIDSCHEMBL5598919(2R)-2-{[2-CHLORO-4-(TRIFLUOROMETHYL)PHENYL]AMINO}-3-METHYLBUTANOIC ACIDHMS1394D192-(2-chloro-4-trifluoromethylphenylamino)-3-methylbutanoic acidBDA33873

Database identifiers

CAS
76338-73-3
PubChem CID
3947643
DTXSID
DTXSID901349238
EC Number
831-995-7
Nikkaji
J111.295C

Properties

Computed structural properties

XLogP
4.4
Topological polar surface area
49.3 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
6
Rotatable bonds
4
Heavy atoms
19

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Related reactions

25 records
New reaction record

Linked notes

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