2-(5-chloro-2-fluoro-6-hydroxy-3-methylphenyl)propanenitrile

C10H9ClFNO — CID 84783023

IUPAC2-(5-chloro-2-fluoro-6-hydroxy-3-methylphenyl)propanenitrile
SMILESCc1cc(Cl)c(O)c(C(C)C#N)c1F
InChIInChI=1S/C10H9ClFNO/c1-5-3-7(11)10(14)8(9(5)12)6(2)4-13/h3,6,14H,1-2H3
InChIKeyXSQCJRBKIOVRLH-UHFFFAOYSA-N
MW213.64 g/mol
LogP3.12
Rot. Bonds1

About 2-(5-chloro-2-fluoro-6-hydroxy-3-methylphenyl)propanenitrile

2-(5-chloro-2-fluoro-6-hydroxy-3-methylphenyl)propanenitrile (PubChem CID 84783023) has the molecular formula C10H9ClFNO and a molecular weight of 213.64 g/mol. Its IUPAC name is 2-(5-chloro-2-fluoro-6-hydroxy-3-methylphenyl)propanenitrile.

Molecular Properties

Compound Name2-(5-chloro-2-fluoro-6-hydroxy-3-methylphenyl)propanenitrile
PubChem CID84783023
Molecular FormulaC10H9ClFNO
Molecular Weight213.64 g/mol
Exact Mass213.04
IUPAC Name2-(5-chloro-2-fluoro-6-hydroxy-3-methylphenyl)propanenitrile
SMILESCc1cc(Cl)c(O)c(C(C)C#N)c1F
InChIInChI=1S/C10H9ClFNO/c1-5-3-7(11)10(14)8(9(5)12)6(2)4-13/h3,6,14H,1-2H3
InChIKeyXSQCJRBKIOVRLH-UHFFFAOYSA-N
XLogP3.12
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.64
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(5-chloro-2-fluoro-6-hydroxy-3-methylphenyl)propanenitrile 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 2-(5-chloro-2-fluoro-6-hydroxy-3-methylphenyl)propanenitrile?
The IUPAC name of 2-(5-chloro-2-fluoro-6-hydroxy-3-methylphenyl)propanenitrile (CID 84783023) is 2-(5-chloro-2-fluoro-6-hydroxy-3-methylphenyl)propanenitrile.
What is the SMILES notation for 2-(5-chloro-2-fluoro-6-hydroxy-3-methylphenyl)propanenitrile?
The canonical SMILES for 2-(5-chloro-2-fluoro-6-hydroxy-3-methylphenyl)propanenitrile is Cc1cc(Cl)c(O)c(C(C)C#N)c1F.
What is the InChIKey of 2-(5-chloro-2-fluoro-6-hydroxy-3-methylphenyl)propanenitrile?
The InChIKey is XSQCJRBKIOVRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFNO/c1-5-3-7(11)10(14)8(9(5)12)6(2)4-13/h3,6,14H,1-2H3.
What are the key properties of 2-(5-chloro-2-fluoro-6-hydroxy-3-methylphenyl)propanenitrile?
2-(5-chloro-2-fluoro-6-hydroxy-3-methylphenyl)propanenitrile has a molecular weight of 213.64 g/mol, XLogP of 3.12, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-fluoro-6-hydroxy-3-methylphenyl)propanenitrile is sourced from PubChem (CID 84783023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).