2-(5-chloro-2-fluorobenzoyl)-3-methylbutanenitrile

C12H11ClFNO — CID 61312210

IUPAC2-(5-chloro-2-fluorobenzoyl)-3-methylbutanenitrile
SMILESCC(C)C(C#N)C(=O)c1cc(Cl)ccc1F
InChIInChI=1S/C12H11ClFNO/c1-7(2)10(6-15)12(16)9-5-8(13)3-4-11(9)14/h3-5,7,10H,1-2H3
InChIKeyMQQLFNPMNOUQAL-UHFFFAOYSA-N
MW239.68 g/mol
LogP3.46
Rot. Bonds3

About 2-(5-chloro-2-fluorobenzoyl)-3-methylbutanenitrile

2-(5-chloro-2-fluorobenzoyl)-3-methylbutanenitrile (PubChem CID 61312210) has the molecular formula C12H11ClFNO and a molecular weight of 239.68 g/mol. Its IUPAC name is 2-(5-chloro-2-fluorobenzoyl)-3-methylbutanenitrile.

Molecular Properties

Compound Name2-(5-chloro-2-fluorobenzoyl)-3-methylbutanenitrile
PubChem CID61312210
Molecular FormulaC12H11ClFNO
Molecular Weight239.68 g/mol
Exact Mass239.05
IUPAC Name2-(5-chloro-2-fluorobenzoyl)-3-methylbutanenitrile
SMILESCC(C)C(C#N)C(=O)c1cc(Cl)ccc1F
InChIInChI=1S/C12H11ClFNO/c1-7(2)10(6-15)12(16)9-5-8(13)3-4-11(9)14/h3-5,7,10H,1-2H3
InChIKeyMQQLFNPMNOUQAL-UHFFFAOYSA-N
XLogP3.46
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 ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-bromo-4-chlorobenzoyl)-3-methylbutanenitrile
CID 107988492
2-(2,6-difluorobenzoyl)-3-methylbutanenitrile
CID 61311256
3-(2,5-dichlorophenyl)-2-methyl-3-oxopropanenitrile
CID 43157311
2-(2,6-dichlorobenzoyl)-3-methylbutanenitrile
CID 61314177
3-(5-chloro-2-fluorophenyl)-2,2-dimethyl-3-oxopropanenitrile
CID 116919377
5-chloro-N-(1-cyanopropan-2-yl)-2-fluorobenzamide
CID 62090270
2-(2-fluoro-6-methoxybenzoyl)-3-methylbutanenitrile
CID 65434987
2-(3-bromo-4-chlorobenzoyl)-3-methylbutanenitrile
CID 107988493
3-(5-chloro-2-methoxyphenyl)-2-methyl-3-oxopropanenitrile
CID 43157301
3-(5-chloro-2-fluorophenyl)-2-(methylamino)-3-oxopropanoic acid
CID 116924216
5-chloro-N-(1-cyano-2-methylpropyl)-2-methylbenzamide
CID 113329999
1-(5-chloro-2-fluorophenyl)-2-hydroxy-3-(methylamino)propan-1-one
CID 116826788

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-fluorobenzoyl)-3-methylbutanenitrile?
The IUPAC name of 2-(5-chloro-2-fluorobenzoyl)-3-methylbutanenitrile (CID 61312210) is 2-(5-chloro-2-fluorobenzoyl)-3-methylbutanenitrile.
What is the SMILES notation for 2-(5-chloro-2-fluorobenzoyl)-3-methylbutanenitrile?
The canonical SMILES for 2-(5-chloro-2-fluorobenzoyl)-3-methylbutanenitrile is CC(C)C(C#N)C(=O)c1cc(Cl)ccc1F.
What is the InChIKey of 2-(5-chloro-2-fluorobenzoyl)-3-methylbutanenitrile?
The InChIKey is MQQLFNPMNOUQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNO/c1-7(2)10(6-15)12(16)9-5-8(13)3-4-11(9)14/h3-5,7,10H,1-2H3.
What are the key properties of 2-(5-chloro-2-fluorobenzoyl)-3-methylbutanenitrile?
2-(5-chloro-2-fluorobenzoyl)-3-methylbutanenitrile has a molecular weight of 239.68 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-fluorobenzoyl)-3-methylbutanenitrile is sourced from PubChem (CID 61312210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).