2-chloro-2,2-difluoro-1-(2-fluoro-3-methoxyphenyl)ethanone

C9H6ClF3O2 — CID 112575015

IUPAC2-chloro-2,2-difluoro-1-(2-fluoro-3-methoxyphenyl)ethanone
SMILESCOc1cccc(C(=O)C(F)(F)Cl)c1F
InChIInChI=1S/C9H6ClF3O2/c1-15-6-4-2-3-5(7(6)11)8(14)9(10,12)13/h2-4H,1H3
InChIKeyGOBQIJCVWUTSCF-UHFFFAOYSA-N
MW238.59 g/mol
LogP2.85
Rot. Bonds3

About 2-chloro-2,2-difluoro-1-(2-fluoro-3-methoxyphenyl)ethanone

2-chloro-2,2-difluoro-1-(2-fluoro-3-methoxyphenyl)ethanone (PubChem CID 112575015) has the molecular formula C9H6ClF3O2 and a molecular weight of 238.59 g/mol. Its IUPAC name is 2-chloro-2,2-difluoro-1-(2-fluoro-3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-chloro-2,2-difluoro-1-(2-fluoro-3-methoxyphenyl)ethanone
PubChem CID112575015
Molecular FormulaC9H6ClF3O2
Molecular Weight238.59 g/mol
Exact Mass238.00
IUPAC Name2-chloro-2,2-difluoro-1-(2-fluoro-3-methoxyphenyl)ethanone
SMILESCOc1cccc(C(=O)C(F)(F)Cl)c1F
InChIInChI=1S/C9H6ClF3O2/c1-15-6-4-2-3-5(7(6)11)8(14)9(10,12)13/h2-4H,1H3
InChIKeyGOBQIJCVWUTSCF-UHFFFAOYSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.59
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluoro-3-methoxyphenyl)-2,2-dimethylpropan-1-one
CID 82807864
bis(2-fluoro-3-methoxyphenyl)methanone
CID 70479796
1-(2-fluoro-3-methoxyphenyl)-2-methoxy-2-methylbutan-1-one
CID 116746583
1-(2-fluoro-3-methoxyphenyl)prop-2-en-1-one
CID 103453675
3-bromo-1-(2-fluoro-3-methoxyphenyl)propan-1-one
CID 134658322
cyclobutyl-(2-fluoro-3-methoxyphenyl)methanone
CID 82807656
1-(2-fluoro-3-methoxyphenyl)-2-methyl-2-piperazin-1-ylpropan-1-one
CID 116599250
2-ethyl-1-(2-fluoro-3-methoxyphenyl)butan-1-one
CID 115792771
2-(2-fluoro-3-methoxyphenyl)but-2-enoic acid
CID 174955352
(2-amino-5-chlorophenyl)-(2-fluoro-3-methoxyphenyl)methanone
CID 90097176
(2-bromo-4-chlorophenyl)-(2-fluoro-3-methoxyphenyl)methanone
CID 114025571
(2-fluoro-3-methoxyphenyl)-(2-methyl-3-pyridinyl)methanone
CID 105123706

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2,2-difluoro-1-(2-fluoro-3-methoxyphenyl)ethanone?
The IUPAC name of 2-chloro-2,2-difluoro-1-(2-fluoro-3-methoxyphenyl)ethanone (CID 112575015) is 2-chloro-2,2-difluoro-1-(2-fluoro-3-methoxyphenyl)ethanone.
What is the SMILES notation for 2-chloro-2,2-difluoro-1-(2-fluoro-3-methoxyphenyl)ethanone?
The canonical SMILES for 2-chloro-2,2-difluoro-1-(2-fluoro-3-methoxyphenyl)ethanone is COc1cccc(C(=O)C(F)(F)Cl)c1F.
What is the InChIKey of 2-chloro-2,2-difluoro-1-(2-fluoro-3-methoxyphenyl)ethanone?
The InChIKey is GOBQIJCVWUTSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3O2/c1-15-6-4-2-3-5(7(6)11)8(14)9(10,12)13/h2-4H,1H3.
What are the key properties of 2-chloro-2,2-difluoro-1-(2-fluoro-3-methoxyphenyl)ethanone?
2-chloro-2,2-difluoro-1-(2-fluoro-3-methoxyphenyl)ethanone has a molecular weight of 238.59 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2,2-difluoro-1-(2-fluoro-3-methoxyphenyl)ethanone is sourced from PubChem (CID 112575015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).