1-[3-bromo-2-(difluoromethyl)-6-methylphenyl]ethanone

C10H9BrF2O — CID 131329067

IUPAC1-[3-bromo-2-(difluoromethyl)-6-methylphenyl]ethanone
SMILESCC(=O)c1c(C)ccc(Br)c1C(F)F
InChIInChI=1S/C10H9BrF2O/c1-5-3-4-7(11)9(10(12)13)8(5)6(2)14/h3-4,10H,1-2H3
InChIKeyAPUAZNSSCSHOSK-UHFFFAOYSA-N
MW263.08 g/mol
LogP3.90
Rot. Bonds2

About 1-[3-bromo-2-(difluoromethyl)-6-methylphenyl]ethanone

1-[3-bromo-2-(difluoromethyl)-6-methylphenyl]ethanone (PubChem CID 131329067) has the molecular formula C10H9BrF2O and a molecular weight of 263.08 g/mol. Its IUPAC name is 1-[3-bromo-2-(difluoromethyl)-6-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-bromo-2-(difluoromethyl)-6-methylphenyl]ethanone
PubChem CID131329067
Molecular FormulaC10H9BrF2O
Molecular Weight263.08 g/mol
Exact Mass261.98
IUPAC Name1-[3-bromo-2-(difluoromethyl)-6-methylphenyl]ethanone
SMILESCC(=O)c1c(C)ccc(Br)c1C(F)F
InChIInChI=1S/C10H9BrF2O/c1-5-3-4-7(11)9(10(12)13)8(5)6(2)14/h3-4,10H,1-2H3
InChIKeyAPUAZNSSCSHOSK-UHFFFAOYSA-N
XLogP3.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.08
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[3-amino-6-bromo-2-(difluoromethyl)phenyl]ethanone
CID 171026881
1-(6-bromo-2-chloro-3-methylphenyl)ethanone
CID 131313188
6-acetyl-3-bromo-2-(difluoromethyl)benzaldehyde
CID 171001474
1-[3-bromo-6-(difluoromethyl)-2-fluorophenyl]ethanone
CID 131278161
1-(2-fluoro-3,6-dimethylphenyl)ethanone
CID 84765074
6-acetyl-3-bromo-2-(difluoromethyl)benzonitrile
CID 171000737
1-bromo-2-(difluoromethyl)-3-methylbenzene
CID 84686328
2,3-bis(difluoromethyl)-1,4-dimethylbenzene
CID 59795341
ethane;1-(2,3,6-trimethylphenyl)ethanone
CID 155747845
methyl 3-bromo-2-(difluoromethoxy)-6-methylbenzoate
CID 171010650
1-[2-chloro-3-(difluoromethoxy)-6-methylphenyl]ethanone
CID 171006385
5-bromo-4-(difluoromethyl)-2-methylbenzene-1,3-dicarboxylic acid
CID 152632983

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-2-(difluoromethyl)-6-methylphenyl]ethanone?
The IUPAC name of 1-[3-bromo-2-(difluoromethyl)-6-methylphenyl]ethanone (CID 131329067) is 1-[3-bromo-2-(difluoromethyl)-6-methylphenyl]ethanone.
What is the SMILES notation for 1-[3-bromo-2-(difluoromethyl)-6-methylphenyl]ethanone?
The canonical SMILES for 1-[3-bromo-2-(difluoromethyl)-6-methylphenyl]ethanone is CC(=O)c1c(C)ccc(Br)c1C(F)F.
What is the InChIKey of 1-[3-bromo-2-(difluoromethyl)-6-methylphenyl]ethanone?
The InChIKey is APUAZNSSCSHOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF2O/c1-5-3-4-7(11)9(10(12)13)8(5)6(2)14/h3-4,10H,1-2H3.
What are the key properties of 1-[3-bromo-2-(difluoromethyl)-6-methylphenyl]ethanone?
1-[3-bromo-2-(difluoromethyl)-6-methylphenyl]ethanone has a molecular weight of 263.08 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-2-(difluoromethyl)-6-methylphenyl]ethanone is sourced from PubChem (CID 131329067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).