2-(2-chloroacetyl)-5-methyl-3-(trifluoromethyl)benzaldehyde

C11H8ClF3O2 — CID 171014687

IUPAC2-(2-chloroacetyl)-5-methyl-3-(trifluoromethyl)benzaldehyde
SMILESCc1cc(C=O)c(C(=O)CCl)c(C(F)(F)F)c1
InChIInChI=1S/C11H8ClF3O2/c1-6-2-7(5-16)10(9(17)4-12)8(3-6)11(13,14)15/h2-3,5H,4H2,1H3
InChIKeyPJVDODITZKUZPG-UHFFFAOYSA-N
MW264.63 g/mol
LogP3.25
Rot. Bonds3

About 2-(2-chloroacetyl)-5-methyl-3-(trifluoromethyl)benzaldehyde

2-(2-chloroacetyl)-5-methyl-3-(trifluoromethyl)benzaldehyde (PubChem CID 171014687) has the molecular formula C11H8ClF3O2 and a molecular weight of 264.63 g/mol. Its IUPAC name is 2-(2-chloroacetyl)-5-methyl-3-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name2-(2-chloroacetyl)-5-methyl-3-(trifluoromethyl)benzaldehyde
PubChem CID171014687
Molecular FormulaC11H8ClF3O2
Molecular Weight264.63 g/mol
Exact Mass264.02
IUPAC Name2-(2-chloroacetyl)-5-methyl-3-(trifluoromethyl)benzaldehyde
SMILESCc1cc(C=O)c(C(=O)CCl)c(C(F)(F)F)c1
InChIInChI=1S/C11H8ClF3O2/c1-6-2-7(5-16)10(9(17)4-12)8(3-6)11(13,14)15/h2-3,5H,4H2,1H3
InChIKeyPJVDODITZKUZPG-UHFFFAOYSA-N
XLogP3.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.63
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(2-chloroacetyl)-5-methyl-3-(trifluoromethyl)benzaldehyde 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-(2-chloroacetyl)-3-methyl-6-(trifluoromethyl)benzaldehyde
CID 171014814
2-acetyl-5-fluoro-3-(trifluoromethyl)benzaldehyde
CID 171008550
4-(2-chloroacetyl)-3-methyl-5-(trifluoromethyl)benzonitrile
CID 170995788
2-formyl-4-iodo-6-(trifluoromethyl)benzoyl chloride
CID 171021154
2-chloro-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone
CID 133059973
methanamine;5-methyl-2-(trifluoromethyl)benzaldehyde
CID 143801247
2-formyl-6-methyl-4-(trifluoromethyl)benzoyl chloride
CID 171015011
ethyl 4-cyano-2-formyl-6-(trifluoromethyl)benzoate
CID 134641614
3-(2-chloroacetyl)-2-iodo-5-(trifluoromethyl)benzaldehyde
CID 171021276
2-acetyl-3,5-dimethylbenzaldehyde
CID 171014762
1-(2-amino-6-fluoro-4-methylphenyl)-2-chloroethanone
CID 171018223
(E)-3-[5-methyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid
CID 118815133

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroacetyl)-5-methyl-3-(trifluoromethyl)benzaldehyde?
The IUPAC name of 2-(2-chloroacetyl)-5-methyl-3-(trifluoromethyl)benzaldehyde (CID 171014687) is 2-(2-chloroacetyl)-5-methyl-3-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 2-(2-chloroacetyl)-5-methyl-3-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 2-(2-chloroacetyl)-5-methyl-3-(trifluoromethyl)benzaldehyde is Cc1cc(C=O)c(C(=O)CCl)c(C(F)(F)F)c1.
What is the InChIKey of 2-(2-chloroacetyl)-5-methyl-3-(trifluoromethyl)benzaldehyde?
The InChIKey is PJVDODITZKUZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3O2/c1-6-2-7(5-16)10(9(17)4-12)8(3-6)11(13,14)15/h2-3,5H,4H2,1H3.
What are the key properties of 2-(2-chloroacetyl)-5-methyl-3-(trifluoromethyl)benzaldehyde?
2-(2-chloroacetyl)-5-methyl-3-(trifluoromethyl)benzaldehyde has a molecular weight of 264.63 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroacetyl)-5-methyl-3-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 171014687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).