3-acetyl-4-chloro-2-(difluoromethyl)benzonitrile

C10H6ClF2NO — CID 171001262

IUPAC3-acetyl-4-chloro-2-(difluoromethyl)benzonitrile
SMILESCC(=O)c1c(Cl)ccc(C#N)c1C(F)F
InChIInChI=1S/C10H6ClF2NO/c1-5(15)8-7(11)3-2-6(4-14)9(8)10(12)13/h2-3,10H,1H3
InChIKeyVVTDWLVLBIKJKL-UHFFFAOYSA-N
MW229.61 g/mol
LogP3.35
Rot. Bonds2

About 3-acetyl-4-chloro-2-(difluoromethyl)benzonitrile

3-acetyl-4-chloro-2-(difluoromethyl)benzonitrile (PubChem CID 171001262) has the molecular formula C10H6ClF2NO and a molecular weight of 229.61 g/mol. Its IUPAC name is 3-acetyl-4-chloro-2-(difluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-acetyl-4-chloro-2-(difluoromethyl)benzonitrile
PubChem CID171001262
Molecular FormulaC10H6ClF2NO
Molecular Weight229.61 g/mol
Exact Mass229.01
IUPAC Name3-acetyl-4-chloro-2-(difluoromethyl)benzonitrile
SMILESCC(=O)c1c(Cl)ccc(C#N)c1C(F)F
InChIInChI=1S/C10H6ClF2NO/c1-5(15)8-7(11)3-2-6(4-14)9(8)10(12)13/h2-3,10H,1H3
InChIKeyVVTDWLVLBIKJKL-UHFFFAOYSA-N
XLogP3.35
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.61
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[6-chloro-2-(difluoromethyl)-3-(trifluoromethyl)phenyl]ethanone
CID 171009683
2-acetyl-5-chloro-3-(difluoromethyl)benzonitrile
CID 171001011
1-[3-chloro-2-(difluoromethyl)-6-hydroxyphenyl]ethanone
CID 171006983
1-[6-chloro-2-(difluoromethyl)-3-ethoxyphenyl]ethanone
CID 171002747
3-acetyl-2-chloro-4-(difluoromethoxy)benzonitrile
CID 171001218
3-acetyl-2-chloro-4-hydroxybenzonitrile
CID 171008953
methyl 3-cyano-6-(difluoromethoxy)-2-(difluoromethyl)benzoate
CID 134646520
2-acetyl-5-bromo-3-(difluoromethyl)benzonitrile
CID 171000752
2-acetyl-3-(difluoromethyl)-5-iodobenzonitrile
CID 131327037
ethyl 3-cyano-2-(difluoromethyl)-6-(hydroxymethyl)benzoate
CID 134644860
2-acetyl-3-amino-5-(difluoromethyl)benzonitrile
CID 170995869
5-acetyl-2-(difluoromethyl)-3-iodobenzonitrile
CID 131327033

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-chloro-2-(difluoromethyl)benzonitrile?
The IUPAC name of 3-acetyl-4-chloro-2-(difluoromethyl)benzonitrile (CID 171001262) is 3-acetyl-4-chloro-2-(difluoromethyl)benzonitrile.
What is the SMILES notation for 3-acetyl-4-chloro-2-(difluoromethyl)benzonitrile?
The canonical SMILES for 3-acetyl-4-chloro-2-(difluoromethyl)benzonitrile is CC(=O)c1c(Cl)ccc(C#N)c1C(F)F.
What is the InChIKey of 3-acetyl-4-chloro-2-(difluoromethyl)benzonitrile?
The InChIKey is VVTDWLVLBIKJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF2NO/c1-5(15)8-7(11)3-2-6(4-14)9(8)10(12)13/h2-3,10H,1H3.
What are the key properties of 3-acetyl-4-chloro-2-(difluoromethyl)benzonitrile?
3-acetyl-4-chloro-2-(difluoromethyl)benzonitrile has a molecular weight of 229.61 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-chloro-2-(difluoromethyl)benzonitrile is sourced from PubChem (CID 171001262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).