1-[4-chloro-5-methyl-2-(trifluoromethyl)phenyl]ethanone

C10H8ClF3O — CID 171003757

IUPAC1-[4-chloro-5-methyl-2-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1cc(C)c(Cl)cc1C(F)(F)F
InChIInChI=1S/C10H8ClF3O/c1-5-3-7(6(2)15)8(4-9(5)11)10(12,13)14/h3-4H,1-2H3
InChIKeyZGRAQHREQSMNAV-UHFFFAOYSA-N
MW236.62 g/mol
LogP3.87
Rot. Bonds1

About 1-[4-chloro-5-methyl-2-(trifluoromethyl)phenyl]ethanone

1-[4-chloro-5-methyl-2-(trifluoromethyl)phenyl]ethanone (PubChem CID 171003757) has the molecular formula C10H8ClF3O and a molecular weight of 236.62 g/mol. Its IUPAC name is 1-[4-chloro-5-methyl-2-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-chloro-5-methyl-2-(trifluoromethyl)phenyl]ethanone
PubChem CID171003757
Molecular FormulaC10H8ClF3O
Molecular Weight236.62 g/mol
Exact Mass236.02
IUPAC Name1-[4-chloro-5-methyl-2-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1cc(C)c(Cl)cc1C(F)(F)F
InChIInChI=1S/C10H8ClF3O/c1-5-3-7(6(2)15)8(4-9(5)11)10(12,13)14/h3-4H,1-2H3
InChIKeyZGRAQHREQSMNAV-UHFFFAOYSA-N
XLogP3.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.62
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4,5-dimethyl-2-(trifluoromethyl)phenyl]ethanone
CID 131384993
5-acetyl-2-chloro-4-(trifluoromethyl)benzaldehyde
CID 171009286
1-[5-amino-4-methyl-2-(trifluoromethyl)phenyl]ethanone
CID 131369725
4-acetyl-2-methyl-5-(trifluoromethyl)benzonitrile
CID 131623525
1-[2,4-dichloro-5-(trifluoromethyl)phenyl]ethanone
CID 119002578
1-[2,4-dimethyl-5-(trifluoromethyl)phenyl]ethanone
CID 131384997
1-[5-chloro-4-methyl-2-(trifluoromethoxy)phenyl]ethanone
CID 171009846
1-[2-bromo-5-chloro-4-(trifluoromethyl)phenyl]ethanone
CID 121227611
1-[5-hydroxy-2-methyl-4-(trifluoromethyl)phenyl]ethanone
CID 171027201
1-[5-fluoro-4-hydroxy-2-(trifluoromethyl)phenyl]ethanone
CID 171016157
(2-acetyl-4-chloro-5-methylphenyl) trifluoromethanesulfonate
CID 59671858
1-[4-chloro-2-(difluoromethoxy)-5-methylphenyl]ethanone
CID 171006406

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-5-methyl-2-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[4-chloro-5-methyl-2-(trifluoromethyl)phenyl]ethanone (CID 171003757) is 1-[4-chloro-5-methyl-2-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-chloro-5-methyl-2-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-chloro-5-methyl-2-(trifluoromethyl)phenyl]ethanone is CC(=O)c1cc(C)c(Cl)cc1C(F)(F)F.
What is the InChIKey of 1-[4-chloro-5-methyl-2-(trifluoromethyl)phenyl]ethanone?
The InChIKey is ZGRAQHREQSMNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3O/c1-5-3-7(6(2)15)8(4-9(5)11)10(12,13)14/h3-4H,1-2H3.
What are the key properties of 1-[4-chloro-5-methyl-2-(trifluoromethyl)phenyl]ethanone?
1-[4-chloro-5-methyl-2-(trifluoromethyl)phenyl]ethanone has a molecular weight of 236.62 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-5-methyl-2-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 171003757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).