2,2,2-trichloro-1-(3-fluorophenyl)ethanone

C8H4Cl3FO — CID 21200944

IUPAC2,2,2-trichloro-1-(3-fluorophenyl)ethanone
SMILESO=C(c1cccc(F)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C8H4Cl3FO/c9-8(10,11)7(13)5-2-1-3-6(12)4-5/h1-4H
InChIKeyIHYRGKYGTMBAAH-UHFFFAOYSA-N
MW241.48 g/mol
LogP3.38
Rot. Bonds1

About 2,2,2-trichloro-1-(3-fluorophenyl)ethanone

2,2,2-trichloro-1-(3-fluorophenyl)ethanone (PubChem CID 21200944) has the molecular formula C8H4Cl3FO and a molecular weight of 241.48 g/mol. Its IUPAC name is 2,2,2-trichloro-1-(3-fluorophenyl)ethanone.

Molecular Properties

Compound Name2,2,2-trichloro-1-(3-fluorophenyl)ethanone
PubChem CID21200944
Molecular FormulaC8H4Cl3FO
Molecular Weight241.48 g/mol
Exact Mass239.93
IUPAC Name2,2,2-trichloro-1-(3-fluorophenyl)ethanone
SMILESO=C(c1cccc(F)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C8H4Cl3FO/c9-8(10,11)7(13)5-2-1-3-6(12)4-5/h1-4H
InChIKeyIHYRGKYGTMBAAH-UHFFFAOYSA-N
XLogP3.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.48
LogP ≤ 53.38
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-fluorophenyl)pentan-1-one
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3-fluorobenzoyl bromide
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1-(3-fluorophenyl)-2-methyl-2-piperazin-1-ylpropan-1-one
CID 116599252
bismuth tris(3-fluorobenzoate)
CID 132504465
2-amino-2-chloro-1-(3-fluorophenyl)ethanone
CID 19068512
2-ethyl-1-(3-fluorophenyl)-2-phenylbutan-1-one
CID 63409962
3-fluoro-N-hydroxybenzamide
CID 5082377
1-(3-fluorophenyl)-2,2-dihydroxyethanone
CID 55282672
(3-fluorophenyl)-(2,3,4,5,6-pentafluorophenyl)methanone
CID 112694154
3-fluorobenzoyl isocyanate
CID 18071322
3-fluoro-N-[3-[(3-fluorobenzoyl)amino]-2,2-dimethylpropyl]benzamide
CID 2168496
2-chloro-1,2-bis(3-fluorophenyl)ethanone
CID 21408832

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-1-(3-fluorophenyl)ethanone?
The IUPAC name of 2,2,2-trichloro-1-(3-fluorophenyl)ethanone (CID 21200944) is 2,2,2-trichloro-1-(3-fluorophenyl)ethanone.
What is the SMILES notation for 2,2,2-trichloro-1-(3-fluorophenyl)ethanone?
The canonical SMILES for 2,2,2-trichloro-1-(3-fluorophenyl)ethanone is O=C(c1cccc(F)c1)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-1-(3-fluorophenyl)ethanone?
The InChIKey is IHYRGKYGTMBAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl3FO/c9-8(10,11)7(13)5-2-1-3-6(12)4-5/h1-4H.
What are the key properties of 2,2,2-trichloro-1-(3-fluorophenyl)ethanone?
2,2,2-trichloro-1-(3-fluorophenyl)ethanone has a molecular weight of 241.48 g/mol, XLogP of 3.38, 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-fluorophenyl)ethanone is sourced from PubChem (CID 21200944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).