1-(3,4,5-trifluoro-2-methylphenyl)ethanone

C9H7F3O — CID 20552321

IUPAC1-(3,4,5-trifluoro-2-methylphenyl)ethanone
SMILESCC(=O)c1cc(F)c(F)c(F)c1C
InChIInChI=1S/C9H7F3O/c1-4-6(5(2)13)3-7(10)9(12)8(4)11/h3H,1-2H3
InChIKeyIOUVKZAOESSJDH-UHFFFAOYSA-N
MW188.15 g/mol
LogP2.61
Rot. Bonds1

About 1-(3,4,5-trifluoro-2-methylphenyl)ethanone

1-(3,4,5-trifluoro-2-methylphenyl)ethanone (PubChem CID 20552321) has the molecular formula C9H7F3O and a molecular weight of 188.15 g/mol. Its IUPAC name is 1-(3,4,5-trifluoro-2-methylphenyl)ethanone.

Molecular Properties

Compound Name1-(3,4,5-trifluoro-2-methylphenyl)ethanone
PubChem CID20552321
Molecular FormulaC9H7F3O
Molecular Weight188.15 g/mol
Exact Mass188.04
IUPAC Name1-(3,4,5-trifluoro-2-methylphenyl)ethanone
SMILESCC(=O)c1cc(F)c(F)c(F)c1C
InChIInChI=1S/C9H7F3O/c1-4-6(5(2)13)3-7(10)9(12)8(4)11/h3H,1-2H3
InChIKeyIOUVKZAOESSJDH-UHFFFAOYSA-N
XLogP2.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.15
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3,4,5-trifluoro-2-methylbenzamide
CID 87559978
1-[2,4,5-trifluoro-3-(trifluoromethyl)phenyl]ethanone
CID 21122127
1-(4-fluoro-2,3-dimethylphenyl)ethanone
CID 118993213
2,4,5-trifluoro-3-methylbenzoyl fluoride
CID 88700444
ethyl 4-oxo-3-(3,4,5-trifluoro-2-methylphenyl)pent-2-enoate
CID 173250806
2,4,5-trifluoro-3-methylbenzoic acid
CID 11805514
1-(5-fluoro-2,6-dimethyl-3-pyridinyl)ethanone
CID 144835745
1-(4-chloro-2,3,5-trifluorophenyl)ethanone
CID 117112116
1-(2-amino-3-fluoro-4-methyl-5-prop-1-en-2-ylphenyl)ethanone
CID 143019246
1-(5-fluoro-4-iodo-2-methylphenyl)ethanone
CID 171022798
1-[4-amino-5-[cyclopropylidene(hydroxy)methyl]-3-fluoro-2-methylphenyl]ethanone
CID 143019282
1-[4-fluoro-2-(methylaminomethyl)phenyl]ethanone
CID 144854306

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,5-trifluoro-2-methylphenyl)ethanone?
The IUPAC name of 1-(3,4,5-trifluoro-2-methylphenyl)ethanone (CID 20552321) is 1-(3,4,5-trifluoro-2-methylphenyl)ethanone.
What is the SMILES notation for 1-(3,4,5-trifluoro-2-methylphenyl)ethanone?
The canonical SMILES for 1-(3,4,5-trifluoro-2-methylphenyl)ethanone is CC(=O)c1cc(F)c(F)c(F)c1C.
What is the InChIKey of 1-(3,4,5-trifluoro-2-methylphenyl)ethanone?
The InChIKey is IOUVKZAOESSJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O/c1-4-6(5(2)13)3-7(10)9(12)8(4)11/h3H,1-2H3.
What are the key properties of 1-(3,4,5-trifluoro-2-methylphenyl)ethanone?
1-(3,4,5-trifluoro-2-methylphenyl)ethanone has a molecular weight of 188.15 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,5-trifluoro-2-methylphenyl)ethanone is sourced from PubChem (CID 20552321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).