1-[2,4,5-trifluoro-3-(trifluoromethyl)phenyl]ethanone

C9H4F6O — CID 21122127

IUPAC1-[2,4,5-trifluoro-3-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1cc(F)c(F)c(C(F)(F)F)c1F
InChIInChI=1S/C9H4F6O/c1-3(16)4-2-5(10)8(12)6(7(4)11)9(13,14)15/h2H,1H3
InChIKeyQCLCZQPXGQLXCD-UHFFFAOYSA-N
MW242.12 g/mol
LogP3.33
Rot. Bonds1

About 1-[2,4,5-trifluoro-3-(trifluoromethyl)phenyl]ethanone

1-[2,4,5-trifluoro-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 21122127) has the molecular formula C9H4F6O and a molecular weight of 242.12 g/mol. Its IUPAC name is 1-[2,4,5-trifluoro-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2,4,5-trifluoro-3-(trifluoromethyl)phenyl]ethanone
PubChem CID21122127
Molecular FormulaC9H4F6O
Molecular Weight242.12 g/mol
Exact Mass242.02
IUPAC Name1-[2,4,5-trifluoro-3-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1cc(F)c(F)c(C(F)(F)F)c1F
InChIInChI=1S/C9H4F6O/c1-3(16)4-2-5(10)8(12)6(7(4)11)9(13,14)15/h2H,1H3
InChIKeyQCLCZQPXGQLXCD-UHFFFAOYSA-N
XLogP3.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.12
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(3,4,5-trifluoro-2-methylphenyl)ethanone
CID 20552321
1-[3-[chloro(difluoro)methoxy]-2,4,5-trifluorophenyl]ethanone
CID 143120954
1-[4-bromo-2-fluoro-3-(trifluoromethyl)phenyl]ethanone
CID 163339150
1-(4-chloro-2,3,5-trifluorophenyl)ethanone
CID 117112116
1-[5-fluoro-4-hydroxy-2-(trifluoromethyl)phenyl]ethanone
CID 171016157
1-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]ethanone
CID 131353927
1-[4-bromo-5-fluoro-2-(trifluoromethyl)phenyl]ethanone
CID 131353929
1-[4-(difluoromethyl)-5-fluoro-2-(trifluoromethyl)phenyl]ethanone
CID 171032554
3-acetyl-6-fluoro-2-(trifluoromethyl)benzaldehyde
CID 171008591
1-[3-fluoro-2-hydroxy-5-(trifluoromethyl)phenyl]ethanone
CID 171021413
1-(3-chloro-5-ethyl-2-fluorophenyl)ethanone
CID 117289594
1-[2-fluoro-5-iodo-4-(trifluoromethyl)phenyl]ethanone
CID 131350923

Frequently Asked Questions

What is the IUPAC name of 1-[2,4,5-trifluoro-3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[2,4,5-trifluoro-3-(trifluoromethyl)phenyl]ethanone (CID 21122127) is 1-[2,4,5-trifluoro-3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[2,4,5-trifluoro-3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[2,4,5-trifluoro-3-(trifluoromethyl)phenyl]ethanone is CC(=O)c1cc(F)c(F)c(C(F)(F)F)c1F.
What is the InChIKey of 1-[2,4,5-trifluoro-3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is QCLCZQPXGQLXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F6O/c1-3(16)4-2-5(10)8(12)6(7(4)11)9(13,14)15/h2H,1H3.
What are the key properties of 1-[2,4,5-trifluoro-3-(trifluoromethyl)phenyl]ethanone?
1-[2,4,5-trifluoro-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 242.12 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4,5-trifluoro-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 21122127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).