2-(2-chloro-5-fluoro-4-methylbenzoyl)butanenitrile

C12H11ClFNO — CID 116923760

IUPAC2-(2-chloro-5-fluoro-4-methylbenzoyl)butanenitrile
SMILESCCC(C#N)C(=O)c1cc(F)c(C)cc1Cl
InChIInChI=1S/C12H11ClFNO/c1-3-8(6-15)12(16)9-5-11(14)7(2)4-10(9)13/h4-5,8H,3H2,1-2H3
InChIKeyGOLSQLNLVXUCTF-UHFFFAOYSA-N
MW239.68 g/mol
LogP3.52
Rot. Bonds3

About 2-(2-chloro-5-fluoro-4-methylbenzoyl)butanenitrile

2-(2-chloro-5-fluoro-4-methylbenzoyl)butanenitrile (PubChem CID 116923760) has the molecular formula C12H11ClFNO and a molecular weight of 239.68 g/mol. Its IUPAC name is 2-(2-chloro-5-fluoro-4-methylbenzoyl)butanenitrile.

Molecular Properties

Compound Name2-(2-chloro-5-fluoro-4-methylbenzoyl)butanenitrile
PubChem CID116923760
Molecular FormulaC12H11ClFNO
Molecular Weight239.68 g/mol
Exact Mass239.05
IUPAC Name2-(2-chloro-5-fluoro-4-methylbenzoyl)butanenitrile
SMILESCCC(C#N)C(=O)c1cc(F)c(C)cc1Cl
InChIInChI=1S/C12H11ClFNO/c1-3-8(6-15)12(16)9-5-11(14)7(2)4-10(9)13/h4-5,8H,3H2,1-2H3
InChIKeyGOLSQLNLVXUCTF-UHFFFAOYSA-N
XLogP3.52
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.68
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-3-fluorobenzoyl)butanenitrile
CID 81453838
2-(2,5-difluoro-4-methoxybenzoyl)butanenitrile
CID 116923745
2-(4-chloro-2,5-difluorobenzoyl)pentanenitrile
CID 82771599
1-(2-chloro-5-fluoro-4-methylphenyl)-2-hydroxy-3-(methylamino)propan-1-one
CID 116826851
2-chloro-5-fluoro-N,4-dimethylbenzamide
CID 116827653
2-(3,5-dichlorobenzoyl)butanenitrile
CID 43670573
1-(2-chloro-4-fluoro-5-methylphenyl)-2-phenylbutan-1-one
CID 81045808
1-(2-chloro-4,5-dimethylphenyl)-2-ethylbutan-1-one
CID 115483423
1-(2-chloro-5-fluoro-4-methylphenyl)-2-hydroxy-2-methylpropan-1-one
CID 116920451
2-(2-methylsulfanylbenzoyl)butanenitrile
CID 79214594
2-(2-methoxy-5-methylbenzoyl)butanenitrile
CID 62503537
2-chloro-5-fluoro-N-(2-hydroxyethyl)-4-methylbenzamide
CID 117044379

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-fluoro-4-methylbenzoyl)butanenitrile?
The IUPAC name of 2-(2-chloro-5-fluoro-4-methylbenzoyl)butanenitrile (CID 116923760) is 2-(2-chloro-5-fluoro-4-methylbenzoyl)butanenitrile.
What is the SMILES notation for 2-(2-chloro-5-fluoro-4-methylbenzoyl)butanenitrile?
The canonical SMILES for 2-(2-chloro-5-fluoro-4-methylbenzoyl)butanenitrile is CCC(C#N)C(=O)c1cc(F)c(C)cc1Cl.
What is the InChIKey of 2-(2-chloro-5-fluoro-4-methylbenzoyl)butanenitrile?
The InChIKey is GOLSQLNLVXUCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNO/c1-3-8(6-15)12(16)9-5-11(14)7(2)4-10(9)13/h4-5,8H,3H2,1-2H3.
What are the key properties of 2-(2-chloro-5-fluoro-4-methylbenzoyl)butanenitrile?
2-(2-chloro-5-fluoro-4-methylbenzoyl)butanenitrile has a molecular weight of 239.68 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-fluoro-4-methylbenzoyl)butanenitrile is sourced from PubChem (CID 116923760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).