3-cyano-2-fluoro-4-(trifluoromethyl)benzoyl chloride

C9H2ClF4NO — CID 171017082

IUPAC3-cyano-2-fluoro-4-(trifluoromethyl)benzoyl chloride
SMILESN#Cc1c(C(F)(F)F)ccc(C(=O)Cl)c1F
InChIInChI=1S/C9H2ClF4NO/c10-8(16)4-1-2-6(9(12,13)14)5(3-15)7(4)11/h1-2H
InChIKeyHGCWJIPVTMGKGE-UHFFFAOYSA-N
MW251.57 g/mol
LogP3.10
Rot. Bonds1

About 3-cyano-2-fluoro-4-(trifluoromethyl)benzoyl chloride

3-cyano-2-fluoro-4-(trifluoromethyl)benzoyl chloride (PubChem CID 171017082) has the molecular formula C9H2ClF4NO and a molecular weight of 251.57 g/mol. Its IUPAC name is 3-cyano-2-fluoro-4-(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name3-cyano-2-fluoro-4-(trifluoromethyl)benzoyl chloride
PubChem CID171017082
Molecular FormulaC9H2ClF4NO
Molecular Weight251.57 g/mol
Exact Mass250.98
IUPAC Name3-cyano-2-fluoro-4-(trifluoromethyl)benzoyl chloride
SMILESN#Cc1c(C(F)(F)F)ccc(C(=O)Cl)c1F
InChIInChI=1S/C9H2ClF4NO/c10-8(16)4-1-2-6(9(12,13)14)5(3-15)7(4)11/h1-2H
InChIKeyHGCWJIPVTMGKGE-UHFFFAOYSA-N
XLogP3.10
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.57
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

3-cyano-2-fluoro-4-(trifluoromethyl)benzamide
CID 171015886
3-cyano-2-formyl-4-(trifluoromethyl)benzoyl chloride
CID 171012287
3-bromo-2-fluoro-4-(trifluoromethyl)benzoyl chloride
CID 171008057
3-acetyl-2-chloro-6-(trifluoromethyl)benzonitrile
CID 171008610
2-fluoro-3-(trifluoromethyl)benzoyl chloride
CID 2737559
3-cyano-4-methyl-2-(trifluoromethyl)benzoyl chloride
CID 171028208
3-acetyl-2-formyl-6-(trifluoromethyl)benzonitrile
CID 171012559
6-(2-chloroacetyl)-2-hydroxy-3-(trifluoromethyl)benzonitrile
CID 171019488
2-fluoro-6-sulfanyl-3-(trifluoromethyl)benzonitrile
CID 171015995
3-acetyl-2-fluoro-4-(trifluoromethyl)benzonitrile
CID 131614862
2-fluoro-3-[2-(trifluoromethyl)phenyl]benzoyl chloride
CID 134620153
2,6-difluoro-3-(2,2,2-trifluoroacetyl)benzonitrile
CID 83410573

Frequently Asked Questions

What is the IUPAC name of 3-cyano-2-fluoro-4-(trifluoromethyl)benzoyl chloride?
The IUPAC name of 3-cyano-2-fluoro-4-(trifluoromethyl)benzoyl chloride (CID 171017082) is 3-cyano-2-fluoro-4-(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 3-cyano-2-fluoro-4-(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 3-cyano-2-fluoro-4-(trifluoromethyl)benzoyl chloride is N#Cc1c(C(F)(F)F)ccc(C(=O)Cl)c1F.
What is the InChIKey of 3-cyano-2-fluoro-4-(trifluoromethyl)benzoyl chloride?
The InChIKey is HGCWJIPVTMGKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2ClF4NO/c10-8(16)4-1-2-6(9(12,13)14)5(3-15)7(4)11/h1-2H.
What are the key properties of 3-cyano-2-fluoro-4-(trifluoromethyl)benzoyl chloride?
3-cyano-2-fluoro-4-(trifluoromethyl)benzoyl chloride has a molecular weight of 251.57 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-2-fluoro-4-(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 171017082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).