1-[4-bromo-2-(difluoromethyl)-5-methylphenyl]ethanone

C10H9BrF2O — CID 131328103

IUPAC1-[4-bromo-2-(difluoromethyl)-5-methylphenyl]ethanone
SMILESCC(=O)c1cc(C)c(Br)cc1C(F)F
InChIInChI=1S/C10H9BrF2O/c1-5-3-7(6(2)14)8(10(12)13)4-9(5)11/h3-4,10H,1-2H3
InChIKeyNSPIDZVHILVHMO-UHFFFAOYSA-N
MW263.08 g/mol
LogP3.90
Rot. Bonds2

About 1-[4-bromo-2-(difluoromethyl)-5-methylphenyl]ethanone

1-[4-bromo-2-(difluoromethyl)-5-methylphenyl]ethanone (PubChem CID 131328103) has the molecular formula C10H9BrF2O and a molecular weight of 263.08 g/mol. Its IUPAC name is 1-[4-bromo-2-(difluoromethyl)-5-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-bromo-2-(difluoromethyl)-5-methylphenyl]ethanone
PubChem CID131328103
Molecular FormulaC10H9BrF2O
Molecular Weight263.08 g/mol
Exact Mass261.98
IUPAC Name1-[4-bromo-2-(difluoromethyl)-5-methylphenyl]ethanone
SMILESCC(=O)c1cc(C)c(Br)cc1C(F)F
InChIInChI=1S/C10H9BrF2O/c1-5-3-7(6(2)14)8(10(12)13)4-9(5)11/h3-4,10H,1-2H3
InChIKeyNSPIDZVHILVHMO-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-[5-amino-2-(difluoromethyl)-4-methylphenyl]ethanone
CID 170996780
1-[2-bromo-4-(difluoromethyl)-5-iodophenyl]ethanone
CID 131547407
1-[2-amino-4-(difluoromethyl)-5-methylphenyl]ethanone
CID 170996744
1-bromo-5-(difluoromethyl)-4-iodo-2-methylbenzene
CID 171033406
1-[4-(difluoromethyl)-5-hydroxy-2-methylphenyl]ethanone
CID 131330773
1-[5-bromo-3-(difluoromethyl)-2-hydroxyphenyl]ethanone
CID 131573374
1-[3-(difluoromethyl)-2-methylphenyl]ethanone
CID 138750714
1-(5-bromo-2-iodo-4-methylphenyl)ethanone
CID 131429614
2-acetyl-4-(difluoromethyl)-5-methylbenzonitrile
CID 131329034
2-acetyl-5-bromo-4-methylbenzonitrile
CID 171008316
1-[4-chloro-2-(difluoromethyl)-5-hydroxyphenyl]ethanone
CID 171007258
1-[2,3-dibromo-4-(difluoromethyl)phenyl]ethanone
CID 171010271

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(difluoromethyl)-5-methylphenyl]ethanone?
The IUPAC name of 1-[4-bromo-2-(difluoromethyl)-5-methylphenyl]ethanone (CID 131328103) is 1-[4-bromo-2-(difluoromethyl)-5-methylphenyl]ethanone.
What is the SMILES notation for 1-[4-bromo-2-(difluoromethyl)-5-methylphenyl]ethanone?
The canonical SMILES for 1-[4-bromo-2-(difluoromethyl)-5-methylphenyl]ethanone is CC(=O)c1cc(C)c(Br)cc1C(F)F.
What is the InChIKey of 1-[4-bromo-2-(difluoromethyl)-5-methylphenyl]ethanone?
The InChIKey is NSPIDZVHILVHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF2O/c1-5-3-7(6(2)14)8(10(12)13)4-9(5)11/h3-4,10H,1-2H3.
What are the key properties of 1-[4-bromo-2-(difluoromethyl)-5-methylphenyl]ethanone?
1-[4-bromo-2-(difluoromethyl)-5-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-[4-bromo-2-(difluoromethyl)-5-methylphenyl]ethanone is sourced from PubChem (CID 131328103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).