3-chloro-1-[4-fluoro-2-(trifluoromethyl)phenyl]propan-1-one

C10H7ClF4O — CID 134626215

IUPAC3-chloro-1-[4-fluoro-2-(trifluoromethyl)phenyl]propan-1-one
SMILESO=C(CCCl)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C10H7ClF4O/c11-4-3-9(16)7-2-1-6(12)5-8(7)10(13,14)15/h1-2,5H,3-4H2
InChIKeyVKARALUZTNFGON-UHFFFAOYSA-N
MW254.61 g/mol
LogP3.66
Rot. Bonds3

About 3-chloro-1-[4-fluoro-2-(trifluoromethyl)phenyl]propan-1-one

3-chloro-1-[4-fluoro-2-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 134626215) has the molecular formula C10H7ClF4O and a molecular weight of 254.61 g/mol. Its IUPAC name is 3-chloro-1-[4-fluoro-2-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name3-chloro-1-[4-fluoro-2-(trifluoromethyl)phenyl]propan-1-one
PubChem CID134626215
Molecular FormulaC10H7ClF4O
Molecular Weight254.61 g/mol
Exact Mass254.01
IUPAC Name3-chloro-1-[4-fluoro-2-(trifluoromethyl)phenyl]propan-1-one
SMILESO=C(CCCl)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C10H7ClF4O/c11-4-3-9(16)7-2-1-6(12)5-8(7)10(13,14)15/h1-2,5H,3-4H2
InChIKeyVKARALUZTNFGON-UHFFFAOYSA-N
XLogP3.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.61
LogP ≤ 53.66
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-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethanone
CID 117115583
1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methylamino)ethanone
CID 117108344
4-Fluoro-2-(trifluoromethyl)benzoic acid, sodium salt
CID 178187701
2-chloro-1-[4-fluoro-2-(trifluoromethyl)phenyl]propan-1-one
CID 134619728
3-chloro-1-[2-methyl-4-(trifluoromethyl)phenyl]propan-1-one
CID 175668332
1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-thiophen-2-ylethanone
CID 146008833
1-[5-(bromomethyl)-2-(trifluoromethyl)phenyl]-3-chloropropan-1-one
CID 166641090
1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one
CID 146008829
cyclopropyl-[4-fluoro-2-(trifluoromethyl)phenyl]methanone
CID 118170789
1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-propylpentan-1-one
CID 146008841
4-chloro-1-(4-fluoro-2-methoxyphenyl)butan-1-one
CID 146006790
3-bromo-1-[4-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]propan-1-one
CID 134624915

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[4-fluoro-2-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 3-chloro-1-[4-fluoro-2-(trifluoromethyl)phenyl]propan-1-one (CID 134626215) is 3-chloro-1-[4-fluoro-2-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 3-chloro-1-[4-fluoro-2-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 3-chloro-1-[4-fluoro-2-(trifluoromethyl)phenyl]propan-1-one is O=C(CCCl)c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 3-chloro-1-[4-fluoro-2-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is VKARALUZTNFGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF4O/c11-4-3-9(16)7-2-1-6(12)5-8(7)10(13,14)15/h1-2,5H,3-4H2.
What are the key properties of 3-chloro-1-[4-fluoro-2-(trifluoromethyl)phenyl]propan-1-one?
3-chloro-1-[4-fluoro-2-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 254.61 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[4-fluoro-2-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 134626215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).