2-[3-(hydroxymethyl)phenyl]-4-(trifluoromethyl)benzonitrile

C15H10F3NO — CID 172989644

IUPAC2-[3-(hydroxymethyl)phenyl]-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(F)(F)F)cc1-c1cccc(CO)c1
InChIInChI=1S/C15H10F3NO/c16-15(17,18)13-5-4-12(8-19)14(7-13)11-3-1-2-10(6-11)9-20/h1-7,20H,9H2
InChIKeyJQHKCPAPECUHQT-UHFFFAOYSA-N
MW277.25 g/mol
LogP3.74
Rot. Bonds2

About 2-[3-(hydroxymethyl)phenyl]-4-(trifluoromethyl)benzonitrile

2-[3-(hydroxymethyl)phenyl]-4-(trifluoromethyl)benzonitrile (PubChem CID 172989644) has the molecular formula C15H10F3NO and a molecular weight of 277.25 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)phenyl]-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)phenyl]-4-(trifluoromethyl)benzonitrile
PubChem CID172989644
Molecular FormulaC15H10F3NO
Molecular Weight277.25 g/mol
Exact Mass277.07
IUPAC Name2-[3-(hydroxymethyl)phenyl]-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(F)(F)F)cc1-c1cccc(CO)c1
InChIInChI=1S/C15H10F3NO/c16-15(17,18)13-5-4-12(8-19)14(7-13)11-3-1-2-10(6-11)9-20/h1-7,20H,9H2
InChIKeyJQHKCPAPECUHQT-UHFFFAOYSA-N
XLogP3.74
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-tert-butylphenyl)-4-(trifluoromethyl)benzonitrile
CID 58873357
2-fluoro-4-[3-(hydroxymethyl)phenyl]benzonitrile
CID 118042438
2-(4-chloro-3-fluorophenyl)-4-(trifluoromethyl)benzonitrile
CID 172989647
2-(3-fluorophenyl)-5-(trifluoromethyl)benzonitrile
CID 46313217
3-[4-(trifluoromethyl)phenyl]benzoic acid;[3-[4-(trifluoromethyl)phenyl]phenyl]methanol
CID 162182546
3-[3-(hydroxymethyl)phenyl]-5-(trifluoromethyl)benzoic acid
CID 53225363
4-fluoro-2-[4-(hydroxymethyl)phenyl]benzonitrile
CID 67529524
acetic acid;[3-(trifluoromethyl)phenyl]methanol
CID 71340400
2-methyl-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 134627253
2-(benzylamino)-4-(trifluoromethyl)benzonitrile
CID 155452882
[3-(5-tert-butyl-2-methoxyphenyl)phenyl]methanol
CID 176513454
6-(hydroxymethyl)-5-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one
CID 133091897

Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)phenyl]-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[3-(hydroxymethyl)phenyl]-4-(trifluoromethyl)benzonitrile (CID 172989644) is 2-[3-(hydroxymethyl)phenyl]-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[3-(hydroxymethyl)phenyl]-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[3-(hydroxymethyl)phenyl]-4-(trifluoromethyl)benzonitrile is N#Cc1ccc(C(F)(F)F)cc1-c1cccc(CO)c1.
What is the InChIKey of 2-[3-(hydroxymethyl)phenyl]-4-(trifluoromethyl)benzonitrile?
The InChIKey is JQHKCPAPECUHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NO/c16-15(17,18)13-5-4-12(8-19)14(7-13)11-3-1-2-10(6-11)9-20/h1-7,20H,9H2.
What are the key properties of 2-[3-(hydroxymethyl)phenyl]-4-(trifluoromethyl)benzonitrile?
2-[3-(hydroxymethyl)phenyl]-4-(trifluoromethyl)benzonitrile has a molecular weight of 277.25 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)phenyl]-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 172989644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).