2-(4-chloro-2,5-difluorobenzoyl)pentanenitrile

C12H10ClF2NO — CID 82771599

IUPAC2-(4-chloro-2,5-difluorobenzoyl)pentanenitrile
SMILESCCCC(C#N)C(=O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C12H10ClF2NO/c1-2-3-7(6-16)12(17)8-4-11(15)9(13)5-10(8)14/h4-5,7H,2-3H2,1H3
InChIKeyPYQIHWXPPAODQB-UHFFFAOYSA-N
MW257.67 g/mol
LogP3.74
Rot. Bonds4

About 2-(4-chloro-2,5-difluorobenzoyl)pentanenitrile

2-(4-chloro-2,5-difluorobenzoyl)pentanenitrile (PubChem CID 82771599) has the molecular formula C12H10ClF2NO and a molecular weight of 257.67 g/mol. Its IUPAC name is 2-(4-chloro-2,5-difluorobenzoyl)pentanenitrile.

Molecular Properties

Compound Name2-(4-chloro-2,5-difluorobenzoyl)pentanenitrile
PubChem CID82771599
Molecular FormulaC12H10ClF2NO
Molecular Weight257.67 g/mol
Exact Mass257.04
IUPAC Name2-(4-chloro-2,5-difluorobenzoyl)pentanenitrile
SMILESCCCC(C#N)C(=O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C12H10ClF2NO/c1-2-3-7(6-16)12(17)8-4-11(15)9(13)5-10(8)14/h4-5,7H,2-3H2,1H3
InChIKeyPYQIHWXPPAODQB-UHFFFAOYSA-N
XLogP3.74
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-(4-chloro-2,5-difluorobenzoyl)pentanenitrile 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-(3-chloro-4-fluorobenzoyl)pentanenitrile
CID 82875503
2-(2-chloro-5-fluoro-4-methylbenzoyl)butanenitrile
CID 116923760
2-(3,4-dichlorobenzoyl)pentanenitrile
CID 79405268
2-(2,5-difluoro-4-methoxybenzoyl)butanenitrile
CID 116923745
4-chloro-2,5-difluoro-N-(2-hydroxypentyl)benzamide
CID 115869290
3-(4-chloro-2,5-difluorophenyl)-2-(3-methylphenyl)-3-oxopropanenitrile
CID 82773124
2-(3-chlorobenzoyl)pentanenitrile
CID 79405586
2-(2-bromophenyl)-3-(4-chloro-2,5-difluorophenyl)-3-oxopropanenitrile
CID 82771166
2-(2,4,6-trimethylbenzoyl)pentanenitrile
CID 79405591
2-(2,5-dimethoxybenzoyl)pentanenitrile
CID 79405162
1-(4-chloro-2,5-difluorophenyl)undecan-1-one
CID 114968948
2-(2-chloro-3-fluorobenzoyl)butanenitrile
CID 81453838

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2,5-difluorobenzoyl)pentanenitrile?
The IUPAC name of 2-(4-chloro-2,5-difluorobenzoyl)pentanenitrile (CID 82771599) is 2-(4-chloro-2,5-difluorobenzoyl)pentanenitrile.
What is the SMILES notation for 2-(4-chloro-2,5-difluorobenzoyl)pentanenitrile?
The canonical SMILES for 2-(4-chloro-2,5-difluorobenzoyl)pentanenitrile is CCCC(C#N)C(=O)c1cc(F)c(Cl)cc1F.
What is the InChIKey of 2-(4-chloro-2,5-difluorobenzoyl)pentanenitrile?
The InChIKey is PYQIHWXPPAODQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF2NO/c1-2-3-7(6-16)12(17)8-4-11(15)9(13)5-10(8)14/h4-5,7H,2-3H2,1H3.
What are the key properties of 2-(4-chloro-2,5-difluorobenzoyl)pentanenitrile?
2-(4-chloro-2,5-difluorobenzoyl)pentanenitrile has a molecular weight of 257.67 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2,5-difluorobenzoyl)pentanenitrile is sourced from PubChem (CID 82771599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).