2,2-dichloro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone

C9H4Cl2F4O — CID 146008732

IUPAC2,2-dichloro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone
SMILESO=C(c1cc(F)cc(C(F)(F)F)c1)C(Cl)Cl
InChIInChI=1S/C9H4Cl2F4O/c10-8(11)7(16)4-1-5(9(13,14)15)3-6(12)2-4/h1-3,8H
InChIKeyVQVDCZDUYUFXQM-UHFFFAOYSA-N
MW275.03 g/mol
LogP3.83
Rot. Bonds2

About 2,2-dichloro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone

2,2-dichloro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 146008732) has the molecular formula C9H4Cl2F4O and a molecular weight of 275.03 g/mol. Its IUPAC name is 2,2-dichloro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2,2-dichloro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone
PubChem CID146008732
Molecular FormulaC9H4Cl2F4O
Molecular Weight275.03 g/mol
Exact Mass273.96
IUPAC Name2,2-dichloro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone
SMILESO=C(c1cc(F)cc(C(F)(F)F)c1)C(Cl)Cl
InChIInChI=1S/C9H4Cl2F4O/c10-8(11)7(16)4-1-5(9(13,14)15)3-6(12)2-4/h1-3,8H
InChIKeyVQVDCZDUYUFXQM-UHFFFAOYSA-N
XLogP3.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.03
LogP ≤ 53.83
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

2-chloro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone
CID 130132466
(4-fluorophenyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;N-[(4-fluorophenyl)-[3-fluoro-5-(trifluoromethyl)phenyl]methylidene]hydroxylamine
CID 161087576
3-fluorobenzoic acid;3-fluoro-5-(trifluoromethyl)benzoic acid
CID 160578219
2-chloro-1-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]propan-1-one
CID 119008601
2-(dimethylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone
CID 170896141
methyl (3S)-3-chloro-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropanoate
CID 124563395
[3-fluoro-5-(trifluoromethyl)phenyl]-pyridin-3-ylmethanone
CID 134621945
(2R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-bromopropan-1-one
CID 90951928
2-chloro-2-[3-fluoro-5-(trifluoromethyl)phenyl]-1-piperidin-1-ylethanone
CID 115350534
2-chloro-2-[3-fluoro-5-(trifluoromethyl)phenyl]-N-propylacetamide
CID 115350528
3-fluoro-N-[(2R)-4-methylpentan-2-yl]-5-(trifluoromethyl)benzamide;methane
CID 162064632
3-fluoro-N-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)benzamide
CID 71972456

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2,2-dichloro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone (CID 146008732) is 2,2-dichloro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2,2-dichloro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2,2-dichloro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone is O=C(c1cc(F)cc(C(F)(F)F)c1)C(Cl)Cl.
What is the InChIKey of 2,2-dichloro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone?
The InChIKey is VQVDCZDUYUFXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl2F4O/c10-8(11)7(16)4-1-5(9(13,14)15)3-6(12)2-4/h1-3,8H.
What are the key properties of 2,2-dichloro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone?
2,2-dichloro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 275.03 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 146008732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).