3-(4-fluorophenyl)-3-hydroxyprop-2-enenitrile

C9H6FNO — CID 131859274

IUPAC3-(4-fluorophenyl)-3-hydroxyprop-2-enenitrile
SMILESN#CC=C(O)c1ccc(F)cc1
InChIInChI=1S/C9H6FNO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-5,12H
InChIKeyHERZYRSYOKFCCT-UHFFFAOYSA-N
MW163.15 g/mol
LogP2.25
Rot. Bonds1

About 3-(4-fluorophenyl)-3-hydroxyprop-2-enenitrile

3-(4-fluorophenyl)-3-hydroxyprop-2-enenitrile (PubChem CID 131859274) has the molecular formula C9H6FNO and a molecular weight of 163.15 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-hydroxyprop-2-enenitrile.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-hydroxyprop-2-enenitrile
PubChem CID131859274
Molecular FormulaC9H6FNO
Molecular Weight163.15 g/mol
Exact Mass163.04
IUPAC Name3-(4-fluorophenyl)-3-hydroxyprop-2-enenitrile
SMILESN#CC=C(O)c1ccc(F)cc1
InChIInChI=1S/C9H6FNO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-5,12H
InChIKeyHERZYRSYOKFCCT-UHFFFAOYSA-N
XLogP2.25
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.15
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 3-(4-fluorophenyl)-3-hydroxyprop-2-enenitrile 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

(E)-3-(4-fluorophenyl)-3-hydroxyprop-2-enenitrile
CID 45090787
(Z)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)prop-2-enenitrile
CID 69166539
(E)-3-(azepan-1-yl)-3-(4-fluorophenyl)prop-2-enenitrile
CID 97378367
(E)-3-(4-fluorophenyl)-3-piperidin-1-ylprop-2-enenitrile
CID 2106568
(Z)-2-(4-fluorophenyl)but-2-enenitrile
CID 11041007
4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoic acid
CID 108823231
4-[[(Z)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]amino]benzoic acid
CID 2094514
2-[amino-(4-fluorophenyl)methylidene]propanedinitrile
CID 89407680
benzene;3,3-diphenylprop-2-enenitrile
CID 174934225
(E)-4-(4-fluorophenyl)-4-iodobut-3-enenitrile
CID 138984639
4-[(Z)-1-amino-2-cyanoethenyl]benzonitrile
CID 118357400
3-amino-3-(4-iodophenyl)prop-2-enenitrile
CID 70508025

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-hydroxyprop-2-enenitrile?
The IUPAC name of 3-(4-fluorophenyl)-3-hydroxyprop-2-enenitrile (CID 131859274) is 3-(4-fluorophenyl)-3-hydroxyprop-2-enenitrile.
What is the SMILES notation for 3-(4-fluorophenyl)-3-hydroxyprop-2-enenitrile?
The canonical SMILES for 3-(4-fluorophenyl)-3-hydroxyprop-2-enenitrile is N#CC=C(O)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-3-hydroxyprop-2-enenitrile?
The InChIKey is HERZYRSYOKFCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FNO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-5,12H.
What are the key properties of 3-(4-fluorophenyl)-3-hydroxyprop-2-enenitrile?
3-(4-fluorophenyl)-3-hydroxyprop-2-enenitrile has a molecular weight of 163.15 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-hydroxyprop-2-enenitrile is sourced from PubChem (CID 131859274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).