2-(2-chloro-3-fluorobenzoyl)butanenitrile

C11H9ClFNO — CID 81453838

IUPAC2-(2-chloro-3-fluorobenzoyl)butanenitrile
SMILESCCC(C#N)C(=O)c1cccc(F)c1Cl
InChIInChI=1S/C11H9ClFNO/c1-2-7(6-14)11(15)8-4-3-5-9(13)10(8)12/h3-5,7H,2H2,1H3
InChIKeyJXXTYLFAJMYSDD-UHFFFAOYSA-N
MW225.65 g/mol
LogP3.21
Rot. Bonds3

About 2-(2-chloro-3-fluorobenzoyl)butanenitrile

2-(2-chloro-3-fluorobenzoyl)butanenitrile (PubChem CID 81453838) has the molecular formula C11H9ClFNO and a molecular weight of 225.65 g/mol. Its IUPAC name is 2-(2-chloro-3-fluorobenzoyl)butanenitrile.

Molecular Properties

Compound Name2-(2-chloro-3-fluorobenzoyl)butanenitrile
PubChem CID81453838
Molecular FormulaC11H9ClFNO
Molecular Weight225.65 g/mol
Exact Mass225.04
IUPAC Name2-(2-chloro-3-fluorobenzoyl)butanenitrile
SMILESCCC(C#N)C(=O)c1cccc(F)c1Cl
InChIInChI=1S/C11H9ClFNO/c1-2-7(6-14)11(15)8-4-3-5-9(13)10(8)12/h3-5,7H,2H2,1H3
InChIKeyJXXTYLFAJMYSDD-UHFFFAOYSA-N
XLogP3.21
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.65
LogP ≤ 53.21
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

1-(2-chloro-3-fluorophenyl)-2-ethylbutan-1-one
CID 115785522
2-(2-methylsulfanylbenzoyl)butanenitrile
CID 79214594
2-(2-chloro-5-fluoro-4-methylbenzoyl)butanenitrile
CID 116923760
3-(2-chloro-3-fluorophenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 81453719
3-(2-chloro-3-fluorophenyl)-3-oxopropanenitrile
CID 81454737
2-chloro-N-(2-cyanopropan-2-yl)-3-fluorobenzamide
CID 79035909
2-chloro-N-(3-cyanopentan-3-yl)-3-fluorobenzamide
CID 81454599
2-chloro-3-fluoro-N-hex-5-yn-3-ylbenzamide
CID 115660004
2-(3,5-dichlorobenzoyl)butanenitrile
CID 43670573
2-(3-methylbenzoyl)butanenitrile
CID 15416392
3-(2,3-difluorobenzoyl)pentanenitrile
CID 63668726
2-chloro-3-fluoro-N,N-dimethylbenzamide
CID 57234037

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-3-fluorobenzoyl)butanenitrile?
The IUPAC name of 2-(2-chloro-3-fluorobenzoyl)butanenitrile (CID 81453838) is 2-(2-chloro-3-fluorobenzoyl)butanenitrile.
What is the SMILES notation for 2-(2-chloro-3-fluorobenzoyl)butanenitrile?
The canonical SMILES for 2-(2-chloro-3-fluorobenzoyl)butanenitrile is CCC(C#N)C(=O)c1cccc(F)c1Cl.
What is the InChIKey of 2-(2-chloro-3-fluorobenzoyl)butanenitrile?
The InChIKey is JXXTYLFAJMYSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFNO/c1-2-7(6-14)11(15)8-4-3-5-9(13)10(8)12/h3-5,7H,2H2,1H3.
What are the key properties of 2-(2-chloro-3-fluorobenzoyl)butanenitrile?
2-(2-chloro-3-fluorobenzoyl)butanenitrile has a molecular weight of 225.65 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3-fluorobenzoyl)butanenitrile is sourced from PubChem (CID 81453838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).