2-chloro-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone

C10H8ClF3O — CID 133059973

IUPAC2-chloro-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone
SMILESCc1ccc(C(=O)CCl)cc1C(F)(F)F
InChIInChI=1S/C10H8ClF3O/c1-6-2-3-7(9(15)5-11)4-8(6)10(12,13)14/h2-4H,5H2,1H3
InChIKeyXDKJAZCHTMVXPI-UHFFFAOYSA-N
MW236.62 g/mol
LogP3.44
Rot. Bonds2

About 2-chloro-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone

2-chloro-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 133059973) has the molecular formula C10H8ClF3O and a molecular weight of 236.62 g/mol. Its IUPAC name is 2-chloro-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone
PubChem CID133059973
Molecular FormulaC10H8ClF3O
Molecular Weight236.62 g/mol
Exact Mass236.02
IUPAC Name2-chloro-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone
SMILESCc1ccc(C(=O)CCl)cc1C(F)(F)F
InChIInChI=1S/C10H8ClF3O/c1-6-2-3-7(9(15)5-11)4-8(6)10(12,13)14/h2-4H,5H2,1H3
InChIKeyXDKJAZCHTMVXPI-UHFFFAOYSA-N
XLogP3.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.62
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[3,4-bis(trifluoromethyl)phenyl]-2-chloroethanone
CID 22137994
4-methyl-3-(trifluoromethyl)benzohydrazide
CID 58139383
1-(3-tert-butyl-4-chlorophenyl)-2-chloroethanone
CID 22760488
2-chloro-1-[4-chloro-3-hydroxy-5-(trifluoromethyl)phenyl]ethanone
CID 118805558
1-(3-tert-butyl-4-ethoxyphenyl)-2-chloroethanone
CID 82263853
1-[3-bromo-4-chloro-5-(trifluoromethyl)phenyl]-2-chloroethanone
CID 146675887
3-chloro-1-[4-methoxy-3-(trifluoromethyl)phenyl]propan-1-one
CID 134626230
3-chloro-1-[4-iodo-3-(trifluoromethyl)phenyl]propan-1-one
CID 134638127
cyclobutyl-[4-methyl-3-(trifluoromethyl)phenyl]methanone
CID 175669825
2-chloro-1-[4-sulfanyl-3-(trifluoromethoxy)phenyl]ethanone
CID 170999427
2-(2-chloroacetyl)-3-methyl-6-(trifluoromethyl)benzaldehyde
CID 171014814
dimethyl 2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]propanedioate
CID 137473779

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-chloro-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone (CID 133059973) is 2-chloro-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-chloro-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone is Cc1ccc(C(=O)CCl)cc1C(F)(F)F.
What is the InChIKey of 2-chloro-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is XDKJAZCHTMVXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3O/c1-6-2-3-7(9(15)5-11)4-8(6)10(12,13)14/h2-4H,5H2,1H3.
What are the key properties of 2-chloro-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone?
2-chloro-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 236.62 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 133059973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).