2-(2-chloro-4-fluorophenyl)-3-oxohexanenitrile

C12H11ClFNO — CID 63038645

IUPAC2-(2-chloro-4-fluorophenyl)-3-oxohexanenitrile
SMILESCCCC(=O)C(C#N)c1ccc(F)cc1Cl
InChIInChI=1S/C12H11ClFNO/c1-2-3-12(16)10(7-15)9-5-4-8(14)6-11(9)13/h4-6,10H,2-3H2,1H3
InChIKeyZPOCNCAJMDWNQW-UHFFFAOYSA-N
MW239.68 g/mol
LogP3.46
Rot. Bonds4

About 2-(2-chloro-4-fluorophenyl)-3-oxohexanenitrile

2-(2-chloro-4-fluorophenyl)-3-oxohexanenitrile (PubChem CID 63038645) has the molecular formula C12H11ClFNO and a molecular weight of 239.68 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenyl)-3-oxohexanenitrile.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenyl)-3-oxohexanenitrile
PubChem CID63038645
Molecular FormulaC12H11ClFNO
Molecular Weight239.68 g/mol
Exact Mass239.05
IUPAC Name2-(2-chloro-4-fluorophenyl)-3-oxohexanenitrile
SMILESCCCC(=O)C(C#N)c1ccc(F)cc1Cl
InChIInChI=1S/C12H11ClFNO/c1-2-3-12(16)10(7-15)9-5-4-8(14)6-11(9)13/h4-6,10H,2-3H2,1H3
InChIKeyZPOCNCAJMDWNQW-UHFFFAOYSA-N
XLogP3.46
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.68
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-chloro-4-fluorophenyl)-4-cyclobutyl-3-oxobutanenitrile
CID 103163928
2-(2,4-difluorophenyl)-3-oxononanenitrile
CID 114752877
2-(3-fluorophenyl)-3-oxohexanenitrile
CID 43157077
2-(2-chloro-4-fluorophenyl)-3-(2-methylphenyl)-3-oxopropanenitrile
CID 63037247
2-(2-chlorophenyl)-3-oxononanenitrile
CID 70593681
2-(2-chloro-4-fluorophenyl)-3-(3-methylphenyl)-3-oxopropanenitrile
CID 63037593
2-(2-chloro-4-fluorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile
CID 65152993
2-(2-chloro-4-fluorophenyl)-3-(2-methoxyphenyl)-3-oxopropanenitrile
CID 63037595
2-(2-chloro-4-fluorophenyl)-3-cyclooctyl-3-oxopropanenitrile
CID 65018870
3-(2-bromo-4-chlorophenyl)-2-(2-chloro-4-fluorophenyl)-3-oxopropanenitrile
CID 107988524
2-(2-chloro-4-fluorophenyl)-3-(3-iodophenyl)-3-oxopropanenitrile
CID 63036194
2-(2,4-dichlorophenyl)-5-methyl-3-oxohexanenitrile
CID 13374432

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenyl)-3-oxohexanenitrile?
The IUPAC name of 2-(2-chloro-4-fluorophenyl)-3-oxohexanenitrile (CID 63038645) is 2-(2-chloro-4-fluorophenyl)-3-oxohexanenitrile.
What is the SMILES notation for 2-(2-chloro-4-fluorophenyl)-3-oxohexanenitrile?
The canonical SMILES for 2-(2-chloro-4-fluorophenyl)-3-oxohexanenitrile is CCCC(=O)C(C#N)c1ccc(F)cc1Cl.
What is the InChIKey of 2-(2-chloro-4-fluorophenyl)-3-oxohexanenitrile?
The InChIKey is ZPOCNCAJMDWNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNO/c1-2-3-12(16)10(7-15)9-5-4-8(14)6-11(9)13/h4-6,10H,2-3H2,1H3.
What are the key properties of 2-(2-chloro-4-fluorophenyl)-3-oxohexanenitrile?
2-(2-chloro-4-fluorophenyl)-3-oxohexanenitrile has a molecular weight of 239.68 g/mol, XLogP of 3.46, 4 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-oxohexanenitrile is sourced from PubChem (CID 63038645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).