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

C9H3Cl3F4O — CID 146009003

IUPAC2,2,2-trichloro-1-[3-fluoro-2-(trifluoromethyl)phenyl]ethanone
SMILESO=C(c1cccc(F)c1C(F)(F)F)C(Cl)(Cl)Cl
InChIInChI=1S/C9H3Cl3F4O/c10-8(11,12)7(17)4-2-1-3-5(13)6(4)9(14,15)16/h1-3H
InChIKeyIQMYZHSNUWEPQB-UHFFFAOYSA-N
MW309.47 g/mol
LogP4.40
Rot. Bonds1

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

2,2,2-trichloro-1-[3-fluoro-2-(trifluoromethyl)phenyl]ethanone (PubChem CID 146009003) has the molecular formula C9H3Cl3F4O and a molecular weight of 309.47 g/mol. Its IUPAC name is 2,2,2-trichloro-1-[3-fluoro-2-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2,2,2-trichloro-1-[3-fluoro-2-(trifluoromethyl)phenyl]ethanone
PubChem CID146009003
Molecular FormulaC9H3Cl3F4O
Molecular Weight309.47 g/mol
Exact Mass307.92
IUPAC Name2,2,2-trichloro-1-[3-fluoro-2-(trifluoromethyl)phenyl]ethanone
SMILESO=C(c1cccc(F)c1C(F)(F)F)C(Cl)(Cl)Cl
InChIInChI=1S/C9H3Cl3F4O/c10-8(11,12)7(17)4-2-1-3-5(13)6(4)9(14,15)16/h1-3H
InChIKeyIQMYZHSNUWEPQB-UHFFFAOYSA-N
XLogP4.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.47
LogP ≤ 54.40
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

2,2,3,3,4,4,5,5,5-nonafluoro-1-[3-fluoro-2-(trifluoromethyl)phenyl]pentan-1-one
CID 146009000
3-fluoro-2-(trifluoromethyl)benzamide
CID 2774778
[1-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-oxopropan-2-yl] acetate
CID 146009028
3-fluoro-N-methyl-2-(trifluoromethyl)benzohydrazide
CID 178112374
2-ethyl-1-[3-fluoro-2-(trifluoromethyl)phenyl]butan-1-one
CID 146009023
[2-[3-fluoro-2-(trifluoromethyl)phenyl]-2-oxoethyl] acetate
CID 146009007
1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-phenylpropan-1-one
CID 146009039
2-dimethoxyphosphoryl-1-[3-fluoro-2-(trifluoromethyl)phenyl]ethanone
CID 86609913
2,2,2-trichloro-1-(4-fluoronaphthalen-1-yl)ethanone
CID 146006982
1-[3-fluoro-2-(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)ethanone
CID 170862183
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[3-fluoro-2-(trifluoromethyl)phenyl]methanone
CID 171949468
1,3-difluoro-2-(trichloromethyl)benzene
CID 607009

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-1-[3-fluoro-2-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2,2,2-trichloro-1-[3-fluoro-2-(trifluoromethyl)phenyl]ethanone (CID 146009003) is 2,2,2-trichloro-1-[3-fluoro-2-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2,2,2-trichloro-1-[3-fluoro-2-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2,2,2-trichloro-1-[3-fluoro-2-(trifluoromethyl)phenyl]ethanone is O=C(c1cccc(F)c1C(F)(F)F)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-1-[3-fluoro-2-(trifluoromethyl)phenyl]ethanone?
The InChIKey is IQMYZHSNUWEPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3Cl3F4O/c10-8(11,12)7(17)4-2-1-3-5(13)6(4)9(14,15)16/h1-3H.
What are the key properties of 2,2,2-trichloro-1-[3-fluoro-2-(trifluoromethyl)phenyl]ethanone?
2,2,2-trichloro-1-[3-fluoro-2-(trifluoromethyl)phenyl]ethanone has a molecular weight of 309.47 g/mol, XLogP of 4.40, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-1-[3-fluoro-2-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 146009003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).