2,2,2-trichloro-1-(3-fluoro-4-phenylphenyl)ethanone

C14H8Cl3FO — CID 146006687

IUPAC2,2,2-trichloro-1-(3-fluoro-4-phenylphenyl)ethanone
SMILESO=C(c1ccc(-c2ccccc2)c(F)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H8Cl3FO/c15-14(16,17)13(19)10-6-7-11(12(18)8-10)9-4-2-1-3-5-9/h1-8H
InChIKeyIOBNROHURMHSAU-UHFFFAOYSA-N
MW317.57 g/mol
LogP5.05
Rot. Bonds2

About 2,2,2-trichloro-1-(3-fluoro-4-phenylphenyl)ethanone

2,2,2-trichloro-1-(3-fluoro-4-phenylphenyl)ethanone (PubChem CID 146006687) has the molecular formula C14H8Cl3FO and a molecular weight of 317.57 g/mol. Its IUPAC name is 2,2,2-trichloro-1-(3-fluoro-4-phenylphenyl)ethanone.

Molecular Properties

Compound Name2,2,2-trichloro-1-(3-fluoro-4-phenylphenyl)ethanone
PubChem CID146006687
Molecular FormulaC14H8Cl3FO
Molecular Weight317.57 g/mol
Exact Mass315.96
IUPAC Name2,2,2-trichloro-1-(3-fluoro-4-phenylphenyl)ethanone
SMILESO=C(c1ccc(-c2ccccc2)c(F)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H8Cl3FO/c15-14(16,17)13(19)10-6-7-11(12(18)8-10)9-4-2-1-3-5-9/h1-8H
InChIKeyIOBNROHURMHSAU-UHFFFAOYSA-N
XLogP5.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.57
LogP ≤ 55.05
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-dichloro-1-(3-fluoro-4-phenylphenyl)ethanone
CID 146006688
1-(3-fluoro-4-phenylphenyl)-2-methylbutan-1-one
CID 146006704
cyclopentyl-(3-fluoro-4-phenylphenyl)methanone
CID 146006711
4-(4-aminophenyl)-3-fluorobenzoic acid
CID 166791377
4-chloro-2-fluoro-1-phenylbenzene
CID 18364130
2,2,2-trichloro-1-(3-fluorophenyl)ethanone
CID 21200944
4-hydroxybutyl 3-fluoro-4-phenylbenzoate
CID 91376358
3-fluoro-4-(4-formylphenyl)benzoic acid
CID 53225174
2-chloro-2-(3-fluoro-4-phenylphenyl)acetic acid
CID 163851798
1-(3-fluoro-4-phenylphenyl)-2-thiophen-2-ylethanone
CID 146006710
3-fluoro-4-[3-(trifluoromethyl)phenyl]benzoyl chloride
CID 134620216
4-(4-bromo-2-fluorophenyl)benzoic acid
CID 54325449

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-1-(3-fluoro-4-phenylphenyl)ethanone?
The IUPAC name of 2,2,2-trichloro-1-(3-fluoro-4-phenylphenyl)ethanone (CID 146006687) is 2,2,2-trichloro-1-(3-fluoro-4-phenylphenyl)ethanone.
What is the SMILES notation for 2,2,2-trichloro-1-(3-fluoro-4-phenylphenyl)ethanone?
The canonical SMILES for 2,2,2-trichloro-1-(3-fluoro-4-phenylphenyl)ethanone is O=C(c1ccc(-c2ccccc2)c(F)c1)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-1-(3-fluoro-4-phenylphenyl)ethanone?
The InChIKey is IOBNROHURMHSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl3FO/c15-14(16,17)13(19)10-6-7-11(12(18)8-10)9-4-2-1-3-5-9/h1-8H.
What are the key properties of 2,2,2-trichloro-1-(3-fluoro-4-phenylphenyl)ethanone?
2,2,2-trichloro-1-(3-fluoro-4-phenylphenyl)ethanone has a molecular weight of 317.57 g/mol, XLogP of 5.05, 2 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-4-phenylphenyl)ethanone is sourced from PubChem (CID 146006687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).