4-fluoro-3-(1-hydroxyethyl)benzonitrile

C9H8FNO — CID 23000166

IUPAC4-fluoro-3-(1-hydroxyethyl)benzonitrile
SMILESCC(O)c1cc(C#N)ccc1F
InChIInChI=1S/C9H8FNO/c1-6(12)8-4-7(5-11)2-3-9(8)10/h2-4,6,12H,1H3
InChIKeyVGBGBXHRERPFKF-UHFFFAOYSA-N
MW165.17 g/mol
LogP1.75
Rot. Bonds1

About 4-fluoro-3-(1-hydroxyethyl)benzonitrile

4-fluoro-3-(1-hydroxyethyl)benzonitrile (PubChem CID 23000166) has the molecular formula C9H8FNO and a molecular weight of 165.17 g/mol. Its IUPAC name is 4-fluoro-3-(1-hydroxyethyl)benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-(1-hydroxyethyl)benzonitrile
PubChem CID23000166
Molecular FormulaC9H8FNO
Molecular Weight165.17 g/mol
Exact Mass165.06
IUPAC Name4-fluoro-3-(1-hydroxyethyl)benzonitrile
SMILESCC(O)c1cc(C#N)ccc1F
InChIInChI=1S/C9H8FNO/c1-6(12)8-4-7(5-11)2-3-9(8)10/h2-4,6,12H,1H3
InChIKeyVGBGBXHRERPFKF-UHFFFAOYSA-N
XLogP1.75
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.17
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-fluoro-3-(1-hydroxyethyl)benzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(1-hydroxyethyl)benzonitrile?
The IUPAC name of 4-fluoro-3-(1-hydroxyethyl)benzonitrile (CID 23000166) is 4-fluoro-3-(1-hydroxyethyl)benzonitrile.
What is the SMILES notation for 4-fluoro-3-(1-hydroxyethyl)benzonitrile?
The canonical SMILES for 4-fluoro-3-(1-hydroxyethyl)benzonitrile is CC(O)c1cc(C#N)ccc1F.
What is the InChIKey of 4-fluoro-3-(1-hydroxyethyl)benzonitrile?
The InChIKey is VGBGBXHRERPFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO/c1-6(12)8-4-7(5-11)2-3-9(8)10/h2-4,6,12H,1H3.
What are the key properties of 4-fluoro-3-(1-hydroxyethyl)benzonitrile?
4-fluoro-3-(1-hydroxyethyl)benzonitrile has a molecular weight of 165.17 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(1-hydroxyethyl)benzonitrile is sourced from PubChem (CID 23000166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).