4-[1-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile

C16H12F3NO — CID 115481025

IUPAC4-[1-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile
SMILESN#Cc1ccc(C(O)Cc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H12F3NO/c17-16(18,19)14-3-1-2-12(8-14)9-15(21)13-6-4-11(10-20)5-7-13/h1-8,15,21H,9H2
InChIKeyMPGSJSCOVHWIGH-UHFFFAOYSA-N
MW291.27 g/mol
LogP3.85
Rot. Bonds3

About 4-[1-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile

4-[1-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile (PubChem CID 115481025) has the molecular formula C16H12F3NO and a molecular weight of 291.27 g/mol. Its IUPAC name is 4-[1-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile
PubChem CID115481025
Molecular FormulaC16H12F3NO
Molecular Weight291.27 g/mol
Exact Mass291.09
IUPAC Name4-[1-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile
SMILESN#Cc1ccc(C(O)Cc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H12F3NO/c17-16(18,19)14-3-1-2-12(8-14)9-15(21)13-6-4-11(10-20)5-7-13/h1-8,15,21H,9H2
InChIKeyMPGSJSCOVHWIGH-UHFFFAOYSA-N
XLogP3.85
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenyl]ethanol
CID 121456490
4-[[3-(trifluoromethyl)phenyl]methyl]benzonitrile
CID 162534916
4-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]benzonitrile
CID 134058065
2-[[3-(trifluoromethyl)phenyl]methyl]propanedinitrile
CID 56649771
4-cyano-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 18291756
(2R)-1-chloro-3-[3-(trifluoromethyl)phenyl]propan-2-ol
CID 58689696
1-(2-fluorophenyl)-2-[3-(trifluoromethyl)phenyl]ethanol
CID 63084701
1-(2-chloro-2-phenylethyl)-3-(trifluoromethyl)benzene
CID 4737547
4-[2-(2,3-difluorophenyl)-1-hydroxyethyl]benzonitrile
CID 115481026
1-(4-fluoro-2-methylphenyl)-2-[3-(trifluoromethyl)phenyl]ethanol
CID 65150144
4-[3-[3-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 10496132
3-cyano-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 56765428

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile?
The IUPAC name of 4-[1-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile (CID 115481025) is 4-[1-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile?
The canonical SMILES for 4-[1-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile is N#Cc1ccc(C(O)Cc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[1-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile?
The InChIKey is MPGSJSCOVHWIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO/c17-16(18,19)14-3-1-2-12(8-14)9-15(21)13-6-4-11(10-20)5-7-13/h1-8,15,21H,9H2.
What are the key properties of 4-[1-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile?
4-[1-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile has a molecular weight of 291.27 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile is sourced from PubChem (CID 115481025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).