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

C10H3ClF3NO2 — CID 171012287

IUPAC3-cyano-2-formyl-4-(trifluoromethyl)benzoyl chloride
SMILESN#Cc1c(C(F)(F)F)ccc(C(=O)Cl)c1C=O
InChIInChI=1S/C10H3ClF3NO2/c11-9(17)5-1-2-8(10(12,13)14)6(3-15)7(5)4-16/h1-2,4H
InChIKeyVZIHAVBZEHLUDC-UHFFFAOYSA-N
MW261.59 g/mol
LogP2.77
Rot. Bonds2

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

3-cyano-2-formyl-4-(trifluoromethyl)benzoyl chloride (PubChem CID 171012287) has the molecular formula C10H3ClF3NO2 and a molecular weight of 261.59 g/mol. Its IUPAC name is 3-cyano-2-formyl-4-(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name3-cyano-2-formyl-4-(trifluoromethyl)benzoyl chloride
PubChem CID171012287
Molecular FormulaC10H3ClF3NO2
Molecular Weight261.59 g/mol
Exact Mass260.98
IUPAC Name3-cyano-2-formyl-4-(trifluoromethyl)benzoyl chloride
SMILESN#Cc1c(C(F)(F)F)ccc(C(=O)Cl)c1C=O
InChIInChI=1S/C10H3ClF3NO2/c11-9(17)5-1-2-8(10(12,13)14)6(3-15)7(5)4-16/h1-2,4H
InChIKeyVZIHAVBZEHLUDC-UHFFFAOYSA-N
XLogP2.77
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.59
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-acetyl-2-formyl-6-(trifluoromethyl)benzonitrile
CID 171012559
3-cyano-2-fluoro-4-(trifluoromethyl)benzoyl chloride
CID 171017082
6-(2-bromoacetyl)-2-formyl-3-(trifluoromethyl)benzonitrile
CID 171012564
3-acetyl-2-chloro-6-(trifluoromethyl)benzonitrile
CID 171008610
3-cyano-2-fluoro-4-(trifluoromethyl)benzamide
CID 171015886
3-cyano-4-methyl-2-(trifluoromethyl)benzoyl chloride
CID 171028208
3-formyl-2-methylsulfonyl-6-(trifluoromethyl)benzonitrile
CID 138111506
6-(2-chloroacetyl)-2-hydroxy-3-(trifluoromethyl)benzonitrile
CID 171019488
2-cyano-4-formyl-3-methylbenzoyl chloride
CID 171017946
6-acetyl-3-fluoro-2-formylbenzonitrile
CID 171015997
2-formyl-4,5-bis(trifluoromethyl)benzoyl chloride
CID 118828279
3-bromo-2-fluoro-4-(trifluoromethyl)benzoyl chloride
CID 171008057

Frequently Asked Questions

What is the IUPAC name of 3-cyano-2-formyl-4-(trifluoromethyl)benzoyl chloride?
The IUPAC name of 3-cyano-2-formyl-4-(trifluoromethyl)benzoyl chloride (CID 171012287) is 3-cyano-2-formyl-4-(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 3-cyano-2-formyl-4-(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 3-cyano-2-formyl-4-(trifluoromethyl)benzoyl chloride is N#Cc1c(C(F)(F)F)ccc(C(=O)Cl)c1C=O.
What is the InChIKey of 3-cyano-2-formyl-4-(trifluoromethyl)benzoyl chloride?
The InChIKey is VZIHAVBZEHLUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3ClF3NO2/c11-9(17)5-1-2-8(10(12,13)14)6(3-15)7(5)4-16/h1-2,4H.
What are the key properties of 3-cyano-2-formyl-4-(trifluoromethyl)benzoyl chloride?
3-cyano-2-formyl-4-(trifluoromethyl)benzoyl chloride has a molecular weight of 261.59 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-2-formyl-4-(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 171012287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).