3-(2-chloroacetyl)-6-formyl-2-(trifluoromethyl)benzonitrile

C11H5ClF3NO2 — CID 171013283

IUPAC3-(2-chloroacetyl)-6-formyl-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1c(C=O)ccc(C(=O)CCl)c1C(F)(F)F
InChIInChI=1S/C11H5ClF3NO2/c12-3-9(18)7-2-1-6(5-17)8(4-16)10(7)11(13,14)15/h1-2,5H,3H2
InChIKeySYVCEAHPBDWSPY-UHFFFAOYSA-N
MW275.61 g/mol
LogP2.81
Rot. Bonds3

About 3-(2-chloroacetyl)-6-formyl-2-(trifluoromethyl)benzonitrile

3-(2-chloroacetyl)-6-formyl-2-(trifluoromethyl)benzonitrile (PubChem CID 171013283) has the molecular formula C11H5ClF3NO2 and a molecular weight of 275.61 g/mol. Its IUPAC name is 3-(2-chloroacetyl)-6-formyl-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-(2-chloroacetyl)-6-formyl-2-(trifluoromethyl)benzonitrile
PubChem CID171013283
Molecular FormulaC11H5ClF3NO2
Molecular Weight275.61 g/mol
Exact Mass275.00
IUPAC Name3-(2-chloroacetyl)-6-formyl-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1c(C=O)ccc(C(=O)CCl)c1C(F)(F)F
InChIInChI=1S/C11H5ClF3NO2/c12-3-9(18)7-2-1-6(5-17)8(4-16)10(7)11(13,14)15/h1-2,5H,3H2
InChIKeySYVCEAHPBDWSPY-UHFFFAOYSA-N
XLogP2.81
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.61
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloroacetyl)-6-hydroxy-2-(trifluoromethyl)benzonitrile
CID 171019260
2-cyano-4-formyl-3-(trifluoromethyl)benzamide
CID 171011932
6-(2-chloroacetyl)-2-hydroxy-3-(trifluoromethyl)benzonitrile
CID 171019488
2-[2-cyano-4-formyl-3-(trifluoromethyl)phenyl]acetic acid
CID 119007173
3-cyano-4-methyl-2-(trifluoromethyl)benzoyl chloride
CID 171028208
6-(2-chloroacetyl)-2-fluoro-3-methylbenzonitrile
CID 171011400
1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-2-chloroethanone
CID 171001615
6-(2-chloroacetyl)-2-formyl-3-nitrobenzonitrile
CID 171018902
6-(2-bromoacetyl)-3-methyl-2-(trifluoromethyl)benzonitrile
CID 171028198
2-cyano-4-formyl-3-(trifluoromethylsulfanyl)benzoic acid
CID 134652030
3-(2-chloroacetyl)-2-(trifluoromethoxy)benzonitrile
CID 171028575
6-(2-bromoacetyl)-2-formyl-3-(trifluoromethyl)benzonitrile
CID 171012564

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroacetyl)-6-formyl-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-(2-chloroacetyl)-6-formyl-2-(trifluoromethyl)benzonitrile (CID 171013283) is 3-(2-chloroacetyl)-6-formyl-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-(2-chloroacetyl)-6-formyl-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-(2-chloroacetyl)-6-formyl-2-(trifluoromethyl)benzonitrile is N#Cc1c(C=O)ccc(C(=O)CCl)c1C(F)(F)F.
What is the InChIKey of 3-(2-chloroacetyl)-6-formyl-2-(trifluoromethyl)benzonitrile?
The InChIKey is SYVCEAHPBDWSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5ClF3NO2/c12-3-9(18)7-2-1-6(5-17)8(4-16)10(7)11(13,14)15/h1-2,5H,3H2.
What are the key properties of 3-(2-chloroacetyl)-6-formyl-2-(trifluoromethyl)benzonitrile?
3-(2-chloroacetyl)-6-formyl-2-(trifluoromethyl)benzonitrile has a molecular weight of 275.61 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroacetyl)-6-formyl-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171013283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).