3-(3-cyano-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzonitrile

C12H9F3N2O2 — CID 171901873

IUPAC3-(3-cyano-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzonitrile
SMILESN#CCC(O)C(O)c1cc(C#N)cc(C(F)(F)F)c1
InChIInChI=1S/C12H9F3N2O2/c13-12(14,15)9-4-7(6-17)3-8(5-9)11(19)10(18)1-2-16/h3-5,10-11,18-19H,1H2
InChIKeyJKFAOGNYOSIYIE-UHFFFAOYSA-N
MW270.21 g/mol
LogP1.89
Rot. Bonds3

About 3-(3-cyano-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzonitrile

3-(3-cyano-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzonitrile (PubChem CID 171901873) has the molecular formula C12H9F3N2O2 and a molecular weight of 270.21 g/mol. Its IUPAC name is 3-(3-cyano-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-(3-cyano-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzonitrile
PubChem CID171901873
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21 g/mol
Exact Mass270.06
IUPAC Name3-(3-cyano-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzonitrile
SMILESN#CCC(O)C(O)c1cc(C#N)cc(C(F)(F)F)c1
InChIInChI=1S/C12H9F3N2O2/c13-12(14,15)9-4-7(6-17)3-8(5-9)11(19)10(18)1-2-16/h3-5,10-11,18-19H,1H2
InChIKeyJKFAOGNYOSIYIE-UHFFFAOYSA-N
XLogP1.89
TPSA88.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(3-cyano-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-dihydroxy-4-[3-methoxy-5-(trifluoromethyl)phenyl]butanenitrile
CID 171901839
3-(3-azido-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzonitrile
CID 170826929
tert-butyl N-[3-[3-cyano-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 170833023
methyl 3-[3-cyano-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate
CID 171864961
5-(3-cyano-1,2-dihydroxypropyl)pyridine-3-carbonitrile
CID 171900618
3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(trifluoromethyl)benzonitrile
CID 177130256
3-(1-aminoethyl)-5-(trifluoromethyl)benzonitrile
CID 130021981
3-(1-bromoethyl)-5-(trifluoromethyl)benzonitrile
CID 67391559
3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)benzonitrile
CID 131479174
(2S)-2-amino-2-[3-cyano-5-(trifluoromethyl)phenyl]acetic acid
CID 66512781
(1R,2R)-1,2-bis[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol
CID 101179006
4-(3,5-dichloro-4-fluorophenyl)-3,4-dihydroxybutanenitrile
CID 171900790

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyano-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-(3-cyano-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzonitrile (CID 171901873) is 3-(3-cyano-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-(3-cyano-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-(3-cyano-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzonitrile is N#CCC(O)C(O)c1cc(C#N)cc(C(F)(F)F)c1.
What is the InChIKey of 3-(3-cyano-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzonitrile?
The InChIKey is JKFAOGNYOSIYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2/c13-12(14,15)9-4-7(6-17)3-8(5-9)11(19)10(18)1-2-16/h3-5,10-11,18-19H,1H2.
What are the key properties of 3-(3-cyano-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzonitrile?
3-(3-cyano-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzonitrile has a molecular weight of 270.21 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyano-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171901873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).