1-[3-chloro-2-(difluoromethyl)-4-fluorophenyl]ethanone

C9H6ClF3O — CID 171005026

IUPAC1-[3-chloro-2-(difluoromethyl)-4-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(F)c(Cl)c1C(F)F
InChIInChI=1S/C9H6ClF3O/c1-4(14)5-2-3-6(11)8(10)7(5)9(12)13/h2-3,9H,1H3
InChIKeyUHDZYZZMJHKJND-UHFFFAOYSA-N
MW222.59 g/mol
LogP3.62
Rot. Bonds2

About 1-[3-chloro-2-(difluoromethyl)-4-fluorophenyl]ethanone

1-[3-chloro-2-(difluoromethyl)-4-fluorophenyl]ethanone (PubChem CID 171005026) has the molecular formula C9H6ClF3O and a molecular weight of 222.59 g/mol. Its IUPAC name is 1-[3-chloro-2-(difluoromethyl)-4-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[3-chloro-2-(difluoromethyl)-4-fluorophenyl]ethanone
PubChem CID171005026
Molecular FormulaC9H6ClF3O
Molecular Weight222.59 g/mol
Exact Mass222.01
IUPAC Name1-[3-chloro-2-(difluoromethyl)-4-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(F)c(Cl)c1C(F)F
InChIInChI=1S/C9H6ClF3O/c1-4(14)5-2-3-6(11)8(10)7(5)9(12)13/h2-3,9H,1H3
InChIKeyUHDZYZZMJHKJND-UHFFFAOYSA-N
XLogP3.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.59
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[3-chloro-2-(difluoromethyl)-4-(trifluoromethyl)phenyl]ethanone
CID 171009956
1-(2-chloro-4-fluoro-3-methylsulfanylphenyl)ethanone
CID 171367885
1-(4-chloro-2-fluorophenyl)ethanone;ethane
CID 142194505
1-[4-amino-2-(difluoromethyl)-3-methylphenyl]ethanone
CID 170996734
1-[3-bromo-2-(difluoromethyl)-4-iodophenyl]ethanone
CID 171000142
1-(2-chloro-3-ethoxy-4-fluorophenyl)ethanone
CID 171005984
1-(4-fluoro-2,3-dimethylphenyl)ethanone
CID 118993213
1-[6-chloro-2-(difluoromethyl)-3-pyridinyl]ethanone
CID 119054405
(2S)-2-(2-chloro-3,6-difluorophenyl)-2-hydroxyacetic acid
CID 131460711
1-(2,6-dichloro-3-fluorophenyl)ethyl acetate;ethane
CID 143190128
1-[2-(difluoromethyl)-3-methoxyphenyl]ethanone
CID 84669251
1-[3-(difluoromethoxy)-4-fluoro-2-methylphenyl]ethanone
CID 131615132

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-2-(difluoromethyl)-4-fluorophenyl]ethanone?
The IUPAC name of 1-[3-chloro-2-(difluoromethyl)-4-fluorophenyl]ethanone (CID 171005026) is 1-[3-chloro-2-(difluoromethyl)-4-fluorophenyl]ethanone.
What is the SMILES notation for 1-[3-chloro-2-(difluoromethyl)-4-fluorophenyl]ethanone?
The canonical SMILES for 1-[3-chloro-2-(difluoromethyl)-4-fluorophenyl]ethanone is CC(=O)c1ccc(F)c(Cl)c1C(F)F.
What is the InChIKey of 1-[3-chloro-2-(difluoromethyl)-4-fluorophenyl]ethanone?
The InChIKey is UHDZYZZMJHKJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3O/c1-4(14)5-2-3-6(11)8(10)7(5)9(12)13/h2-3,9H,1H3.
What are the key properties of 1-[3-chloro-2-(difluoromethyl)-4-fluorophenyl]ethanone?
1-[3-chloro-2-(difluoromethyl)-4-fluorophenyl]ethanone has a molecular weight of 222.59 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-(difluoromethyl)-4-fluorophenyl]ethanone is sourced from PubChem (CID 171005026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).