2-(2-chloro-4-fluorophenyl)-3-(2-methylphenyl)-3-oxopropanenitrile

C16H11ClFNO — CID 63037247

IUPAC2-(2-chloro-4-fluorophenyl)-3-(2-methylphenyl)-3-oxopropanenitrile
SMILESCc1ccccc1C(=O)C(C#N)c1ccc(F)cc1Cl
InChIInChI=1S/C16H11ClFNO/c1-10-4-2-3-5-12(10)16(20)14(9-19)13-7-6-11(18)8-15(13)17/h2-8,14H,1H3
InChIKeyMVPXGEARMMTQQP-UHFFFAOYSA-N
MW287.72 g/mol
LogP4.28
Rot. Bonds3

About 2-(2-chloro-4-fluorophenyl)-3-(2-methylphenyl)-3-oxopropanenitrile

2-(2-chloro-4-fluorophenyl)-3-(2-methylphenyl)-3-oxopropanenitrile (PubChem CID 63037247) has the molecular formula C16H11ClFNO and a molecular weight of 287.72 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenyl)-3-(2-methylphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenyl)-3-(2-methylphenyl)-3-oxopropanenitrile
PubChem CID63037247
Molecular FormulaC16H11ClFNO
Molecular Weight287.72 g/mol
Exact Mass287.05
IUPAC Name2-(2-chloro-4-fluorophenyl)-3-(2-methylphenyl)-3-oxopropanenitrile
SMILESCc1ccccc1C(=O)C(C#N)c1ccc(F)cc1Cl
InChIInChI=1S/C16H11ClFNO/c1-10-4-2-3-5-12(10)16(20)14(9-19)13-7-6-11(18)8-15(13)17/h2-8,14H,1H3
InChIKeyMVPXGEARMMTQQP-UHFFFAOYSA-N
XLogP4.28
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(2-chloro-4-fluorophenyl)-3-(2-methylphenyl)-3-oxopropanenitrile 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

2-(2-chloro-4-fluorophenyl)-3-(2-methoxyphenyl)-3-oxopropanenitrile
CID 63037595
3-(5-fluoro-2-methylphenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 63048605
2-(3,5-difluorophenyl)-3-(2-methylphenyl)-3-oxopropanenitrile
CID 61496396
2-(2-chloro-4-fluorophenyl)-3-(3-methylphenyl)-3-oxopropanenitrile
CID 63037593
3-(2-bromo-4-chlorophenyl)-2-(2-chloro-4-fluorophenyl)-3-oxopropanenitrile
CID 107988524
2-(2-chloro-4-fluorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile
CID 65152993
3-(2,3-dichlorophenyl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile
CID 64560290
2-(2,4-dichlorophenyl)-3-(2,3-difluorophenyl)-3-oxopropanenitrile
CID 62649588
2-(2,4-difluorophenyl)-3-(2,5-dimethylphenyl)-3-oxopropanenitrile
CID 64561068
2-(2-chloro-4-fluorophenyl)-3-oxohexanenitrile
CID 63038645
3-(2,5-dichlorophenyl)-2-(2-methylphenyl)-3-oxopropanenitrile
CID 43333938
2-(2-chloro-4-fluorophenyl)-3-(3-iodophenyl)-3-oxopropanenitrile
CID 63036194

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenyl)-3-(2-methylphenyl)-3-oxopropanenitrile?
The IUPAC name of 2-(2-chloro-4-fluorophenyl)-3-(2-methylphenyl)-3-oxopropanenitrile (CID 63037247) is 2-(2-chloro-4-fluorophenyl)-3-(2-methylphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(2-chloro-4-fluorophenyl)-3-(2-methylphenyl)-3-oxopropanenitrile?
The canonical SMILES for 2-(2-chloro-4-fluorophenyl)-3-(2-methylphenyl)-3-oxopropanenitrile is Cc1ccccc1C(=O)C(C#N)c1ccc(F)cc1Cl.
What is the InChIKey of 2-(2-chloro-4-fluorophenyl)-3-(2-methylphenyl)-3-oxopropanenitrile?
The InChIKey is MVPXGEARMMTQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFNO/c1-10-4-2-3-5-12(10)16(20)14(9-19)13-7-6-11(18)8-15(13)17/h2-8,14H,1H3.
What are the key properties of 2-(2-chloro-4-fluorophenyl)-3-(2-methylphenyl)-3-oxopropanenitrile?
2-(2-chloro-4-fluorophenyl)-3-(2-methylphenyl)-3-oxopropanenitrile has a molecular weight of 287.72 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenyl)-3-(2-methylphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 63037247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).