4-[3-(Trifluoromethyl)phenyl]-4-piperidinol

HCID 75255CAS 2249-28-7

Substructure search Find similar structures

Basic information

Standard SMILES: OC1(c2cccc(C(F)(F)F)c2)CCNCC1
InChIKey: ILKPZCKFWLTEBQ-UHFFFAOYSA-N
Molecular formula: C12H14F3NO
Average molar mass: 245.24 g/mol
Monoisotopic mass: 245.10274873

Names & identifiers

Preferred name: 4-[3-(Trifluoromethyl)phenyl]-4-piperidinol
IUPAC: 4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
English name: 4-(3-Trifuoromethyl)phenyl-4-piperidinol
Molecular formula: C12H14F3NO
Molecular weight: 245.24

Names & synonyms

2249-28-74-[3-(TRIFLUOROMETHYL)PHENYL]-4-PIPERIDINOL4-[3-(trifluoromethyl)phenyl]piperidin-4-olMFCD000448324-Piperidinol, 4-[3-(trifluoromethyl)phenyl]-4-(alpha,alpha,alpha-Trifluoro-m-tolyl)piperidin-4-ol4-(3-(trifluoromethyl)phenyl)piperidin-4-ol2-Fluoro-4-mesylbenzoic Acid4-(3-Trifuoromethyl)phenyl-4-piperidinol4-hydroxy-4-(3-(trifluoromethyl)phenyl)piperidine4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine4-(3-trifluoromethylphenyl)-4-piperidinol

Show more names

NSC 83235MLS000080732SMR000035341EINECS 216-863-3TIMTEC-BB SBB0031844-(3-Trifluoromethylphenyl)-4-2-methylthiazole-25-carboxylic acid4-[3-(Trifluromethyl)phenyl]-4-piperidinol

EINECS 218-840-3XF4TT4N8WX4-(3-Trifluoromethylphenyl)-4-hydroxypiperidine4-hydroxy-4-(3-trifluoromethylphenyl)piperidine4-Hydroxy-4-[(3-trifluoromethyl)phenyl]piperidineSCHEMBL186127SCHEMBL1414020CHEMBL1624025

Database identifiers

CAS: 2249-28-7
PubChem CID: 75255
DTXSID: DTXSID50177014
ChEMBL: CHEMBL1624025
UNII: XF4TT4N8WX
EC Number: 218-840-3
Nikkaji: J213.142K

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 32.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 17
Formal charge: 0
Complexity: 261

Physicochemical properties

Melting point: 91 · 91-95 °C
Boiling point: 301 °C · 301°C
Density: 1.253 · 1.253
Flash point: 136 °C · 136°C
storage temp.: 2 · 2-8°C, protect from light
form: Fine Crystalline Powder
pka: 13.94 · 13.94±0.20(Predicted)
color: Light beige
EWG's Food Scores: 1 · 1
FDA UNII: 4 TT4N8WX · XF4TT4N8WX
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xn,Xi
Risk Statements: 36 · 36/37/38-22
Safety Statements: 37 · 37/39-26-36
HS Code: 29333999 · 29333999

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (20%): 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)

Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (20%)

Safety data

hs_code: 29333999
risk_code: 36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
safety_code: 37/39-26-36
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications · 1 item

Uses4-[3-(Trifluoromethyl)phenyl]-4-piperidinol can be used to synthesize antagonists for CCR1 receptor. It can also be used to synthesize (bisarylmethoxy)butylpiperidine analogues as neurotransmitter transporter inhibitors. It is also an intermediate for xaliproden [135354-02-8].