1-(6-chloro-2-fluoro-3-methylphenyl)-2,2-difluoroethanone

C9H6ClF3O — CID 164894845

IUPAC1-(6-chloro-2-fluoro-3-methylphenyl)-2,2-difluoroethanone
SMILESCc1ccc(Cl)c(C(=O)C(F)F)c1F
InChIInChI=1S/C9H6ClF3O/c1-4-2-3-5(10)6(7(4)11)8(14)9(12)13/h2-3,9H,1H3
InChIKeyDEIMQRJRCXMPHL-UHFFFAOYSA-N
MW222.59 g/mol
LogP3.24
Rot. Bonds2

About 1-(6-chloro-2-fluoro-3-methylphenyl)-2,2-difluoroethanone

1-(6-chloro-2-fluoro-3-methylphenyl)-2,2-difluoroethanone (PubChem CID 164894845) has the molecular formula C9H6ClF3O and a molecular weight of 222.59 g/mol. Its IUPAC name is 1-(6-chloro-2-fluoro-3-methylphenyl)-2,2-difluoroethanone.

Molecular Properties

Compound Name1-(6-chloro-2-fluoro-3-methylphenyl)-2,2-difluoroethanone
PubChem CID164894845
Molecular FormulaC9H6ClF3O
Molecular Weight222.59 g/mol
Exact Mass222.01
IUPAC Name1-(6-chloro-2-fluoro-3-methylphenyl)-2,2-difluoroethanone
SMILESCc1ccc(Cl)c(C(=O)C(F)F)c1F
InChIInChI=1S/C9H6ClF3O/c1-4-2-3-5(10)6(7(4)11)8(14)9(12)13/h2-3,9H,1H3
InChIKeyDEIMQRJRCXMPHL-UHFFFAOYSA-N
XLogP3.24
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 ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(6-chloro-2,3-difluorophenyl)-2,2-difluoroethanone
CID 130512059
1-(6-chloro-2-fluoro-3-methylsulfanylphenyl)-2,2-difluoroethanone
CID 171366434
2-chloro-1-(6-chloro-2-fluoro-3-methylphenyl)ethanone
CID 130775413
1-(3-chloro-4-methylphenyl)-2,2-difluoroethanone
CID 91658558
1-(4-chloro-3-methylphenyl)-2,2-difluoroethanone
CID 91658550
6-chloro-2-(difluoromethyl)-3-methylbenzoic acid
CID 155821945
6-chloro-2-fluoro-3-methyl-N-pyridin-4-ylbenzamide
CID 59618078
bis(6-chloro-2,3-dimethylphenyl)methanone
CID 139698463
1-(2-fluoro-3,6-dimethylphenyl)ethanone
CID 84765074
N-(6-chloro-2-fluoro-3-methylphenyl)acetamide
CID 67957585
2-(6-chloro-2-fluoro-3-methylphenyl)acetic acid
CID 2773689
1-(2,6-difluoro-3-methylphenyl)-2-ethylbutan-1-one
CID 115785536

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2-fluoro-3-methylphenyl)-2,2-difluoroethanone?
The IUPAC name of 1-(6-chloro-2-fluoro-3-methylphenyl)-2,2-difluoroethanone (CID 164894845) is 1-(6-chloro-2-fluoro-3-methylphenyl)-2,2-difluoroethanone.
What is the SMILES notation for 1-(6-chloro-2-fluoro-3-methylphenyl)-2,2-difluoroethanone?
The canonical SMILES for 1-(6-chloro-2-fluoro-3-methylphenyl)-2,2-difluoroethanone is Cc1ccc(Cl)c(C(=O)C(F)F)c1F.
What is the InChIKey of 1-(6-chloro-2-fluoro-3-methylphenyl)-2,2-difluoroethanone?
The InChIKey is DEIMQRJRCXMPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3O/c1-4-2-3-5(10)6(7(4)11)8(14)9(12)13/h2-3,9H,1H3.
What are the key properties of 1-(6-chloro-2-fluoro-3-methylphenyl)-2,2-difluoroethanone?
1-(6-chloro-2-fluoro-3-methylphenyl)-2,2-difluoroethanone has a molecular weight of 222.59 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2-fluoro-3-methylphenyl)-2,2-difluoroethanone is sourced from PubChem (CID 164894845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).