1-(3-chloro-2,5,6-trifluorophenyl)ethanone

C8H4ClF3O — CID 117298061

IUPAC1-(3-chloro-2,5,6-trifluorophenyl)ethanone
SMILESCC(=O)c1c(F)c(F)cc(Cl)c1F
InChIInChI=1S/C8H4ClF3O/c1-3(13)6-7(11)4(9)2-5(10)8(6)12/h2H,1H3
InChIKeySIJWCOQRCRJSNZ-UHFFFAOYSA-N
MW208.57 g/mol
LogP2.96
Rot. Bonds1

About 1-(3-chloro-2,5,6-trifluorophenyl)ethanone

1-(3-chloro-2,5,6-trifluorophenyl)ethanone (PubChem CID 117298061) has the molecular formula C8H4ClF3O and a molecular weight of 208.57 g/mol. Its IUPAC name is 1-(3-chloro-2,5,6-trifluorophenyl)ethanone.

Molecular Properties

Compound Name1-(3-chloro-2,5,6-trifluorophenyl)ethanone
PubChem CID117298061
Molecular FormulaC8H4ClF3O
Molecular Weight208.57 g/mol
Exact Mass207.99
IUPAC Name1-(3-chloro-2,5,6-trifluorophenyl)ethanone
SMILESCC(=O)c1c(F)c(F)cc(Cl)c1F
InChIInChI=1S/C8H4ClF3O/c1-3(13)6-7(11)4(9)2-5(10)8(6)12/h2H,1H3
InChIKeySIJWCOQRCRJSNZ-UHFFFAOYSA-N
XLogP2.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.57
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-chloro-2,5,6-trifluorobenzoate
CID 134644179
1-(3-chloro-2-fluoro-5-hydroxy-6-methoxyphenyl)ethanone
CID 117311544
1-(3,4,6-trifluoro-2-hydroxyphenyl)ethanone
CID 164772496
1-(3,5-dibromo-2,6-difluorophenyl)ethanone
CID 131033339
2-(5-chloro-2,3-difluoro-6-hydroxyphenyl)-2-oxoacetic acid
CID 117345701
4-chloro-3,6-difluoro-2-methylbenzamide
CID 177366314
2,4-dichloro-3,6-difluorobenzoic acid
CID 142663367
3-(3-chloro-2,5,6-trifluorophenyl)-2-methylpropanoic acid
CID 117384557
1-(3-chloro-2-fluoro-6-iodophenyl)ethanone
CID 164892714
1-(3-chloro-6-fluoro-2-methylphenyl)ethanone
CID 84770201
1-(2,6-dibromo-3,4-difluorophenyl)ethanone
CID 119010401
3-chloro-4,5-difluorobenzoyl fluoride
CID 19850493

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2,5,6-trifluorophenyl)ethanone?
The IUPAC name of 1-(3-chloro-2,5,6-trifluorophenyl)ethanone (CID 117298061) is 1-(3-chloro-2,5,6-trifluorophenyl)ethanone.
What is the SMILES notation for 1-(3-chloro-2,5,6-trifluorophenyl)ethanone?
The canonical SMILES for 1-(3-chloro-2,5,6-trifluorophenyl)ethanone is CC(=O)c1c(F)c(F)cc(Cl)c1F.
What is the InChIKey of 1-(3-chloro-2,5,6-trifluorophenyl)ethanone?
The InChIKey is SIJWCOQRCRJSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF3O/c1-3(13)6-7(11)4(9)2-5(10)8(6)12/h2H,1H3.
What are the key properties of 1-(3-chloro-2,5,6-trifluorophenyl)ethanone?
1-(3-chloro-2,5,6-trifluorophenyl)ethanone has a molecular weight of 208.57 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2,5,6-trifluorophenyl)ethanone is sourced from PubChem (CID 117298061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).