2-(2-chloroacetyl)-3-methyl-6-(trifluoromethyl)benzaldehyde

C11H8ClF3O2 — CID 171014814

IUPAC2-(2-chloroacetyl)-3-methyl-6-(trifluoromethyl)benzaldehyde
SMILESCc1ccc(C(F)(F)F)c(C=O)c1C(=O)CCl
InChIInChI=1S/C11H8ClF3O2/c1-6-2-3-8(11(13,14)15)7(5-16)10(6)9(17)4-12/h2-3,5H,4H2,1H3
InChIKeyWTVZMIGPBXADKV-UHFFFAOYSA-N
MW264.63 g/mol
LogP3.25
Rot. Bonds3

About 2-(2-chloroacetyl)-3-methyl-6-(trifluoromethyl)benzaldehyde

2-(2-chloroacetyl)-3-methyl-6-(trifluoromethyl)benzaldehyde (PubChem CID 171014814) has the molecular formula C11H8ClF3O2 and a molecular weight of 264.63 g/mol. Its IUPAC name is 2-(2-chloroacetyl)-3-methyl-6-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name2-(2-chloroacetyl)-3-methyl-6-(trifluoromethyl)benzaldehyde
PubChem CID171014814
Molecular FormulaC11H8ClF3O2
Molecular Weight264.63 g/mol
Exact Mass264.02
IUPAC Name2-(2-chloroacetyl)-3-methyl-6-(trifluoromethyl)benzaldehyde
SMILESCc1ccc(C(F)(F)F)c(C=O)c1C(=O)CCl
InChIInChI=1S/C11H8ClF3O2/c1-6-2-3-8(11(13,14)15)7(5-16)10(6)9(17)4-12/h2-3,5H,4H2,1H3
InChIKeyWTVZMIGPBXADKV-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'}

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Related Compounds

2-(2-chloroacetyl)-5-methyl-3-(trifluoromethyl)benzaldehyde
CID 171014687
2-chloro-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone
CID 133059973
2-(2-bromoacetyl)-3-iodo-6-(trifluoromethyl)benzaldehyde
CID 171022225
2-chloro-1-[2-chloro-3-methoxy-6-(trifluoromethyl)phenyl]ethanone
CID 171030166
ethyl 6-cyano-2-formyl-3-(trifluoromethyl)benzoate
CID 134642232
2-(2-bromoacetyl)-3-formyl-4-(trifluoromethyl)benzonitrile
CID 171013351
6-methyl-2,3-bis(trifluoromethyl)benzoyl chloride
CID 118849301
2-chloro-1-[6-chloro-2-methoxy-3-(trifluoromethyl)phenyl]ethanone
CID 171030175
2-chloro-1-[2-chloro-6-iodo-3-(trifluoromethyl)phenyl]ethanone
CID 171030134
2-chloro-1-(2-chloro-3,6-dimethylphenyl)ethanone
CID 171008689
4-(2-chloroacetyl)-3-methyl-5-(trifluoromethyl)benzonitrile
CID 170995788
2,6-dimethyl-3-(trifluoromethyl)benzoic acid;ethane
CID 170757552

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroacetyl)-3-methyl-6-(trifluoromethyl)benzaldehyde?
The IUPAC name of 2-(2-chloroacetyl)-3-methyl-6-(trifluoromethyl)benzaldehyde (CID 171014814) is 2-(2-chloroacetyl)-3-methyl-6-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 2-(2-chloroacetyl)-3-methyl-6-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 2-(2-chloroacetyl)-3-methyl-6-(trifluoromethyl)benzaldehyde is Cc1ccc(C(F)(F)F)c(C=O)c1C(=O)CCl.
What is the InChIKey of 2-(2-chloroacetyl)-3-methyl-6-(trifluoromethyl)benzaldehyde?
The InChIKey is WTVZMIGPBXADKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3O2/c1-6-2-3-8(11(13,14)15)7(5-16)10(6)9(17)4-12/h2-3,5H,4H2,1H3.
What are the key properties of 2-(2-chloroacetyl)-3-methyl-6-(trifluoromethyl)benzaldehyde?
2-(2-chloroacetyl)-3-methyl-6-(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)-3-methyl-6-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 171014814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).