1-[3-bromo-4-chloro-5-(difluoromethyl)phenyl]ethanone

C9H6BrClF2O — CID 171001234

IUPAC1-[3-bromo-4-chloro-5-(difluoromethyl)phenyl]ethanone
SMILESCC(=O)c1cc(Br)c(Cl)c(C(F)F)c1
InChIInChI=1S/C9H6BrClF2O/c1-4(14)5-2-6(9(12)13)8(11)7(10)3-5/h2-3,9H,1H3
InChIKeyOTWXJYOUZRULDB-UHFFFAOYSA-N
MW283.50 g/mol
LogP4.24
Rot. Bonds2

About 1-[3-bromo-4-chloro-5-(difluoromethyl)phenyl]ethanone

1-[3-bromo-4-chloro-5-(difluoromethyl)phenyl]ethanone (PubChem CID 171001234) has the molecular formula C9H6BrClF2O and a molecular weight of 283.50 g/mol. Its IUPAC name is 1-[3-bromo-4-chloro-5-(difluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-bromo-4-chloro-5-(difluoromethyl)phenyl]ethanone
PubChem CID171001234
Molecular FormulaC9H6BrClF2O
Molecular Weight283.50 g/mol
Exact Mass281.93
IUPAC Name1-[3-bromo-4-chloro-5-(difluoromethyl)phenyl]ethanone
SMILESCC(=O)c1cc(Br)c(Cl)c(C(F)F)c1
InChIInChI=1S/C9H6BrClF2O/c1-4(14)5-2-6(9(12)13)8(11)7(10)3-5/h2-3,9H,1H3
InChIKeyOTWXJYOUZRULDB-UHFFFAOYSA-N
XLogP4.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.50
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-chloro-3-(difluoromethyl)-5-nitrophenyl]ethanone
CID 171006558
1-[3-chloro-5-(difluoromethyl)-4-methylphenyl]ethanone
CID 171005721
1-[4-bromo-3-(difluoromethyl)-5-ethoxyphenyl]ethanone
CID 171001045
1-[3-bromo-4-(difluoromethyl)-5-ethoxyphenyl]ethanone
CID 171001122
1-[2-chloro-3-(difluoromethyl)-5-hydroxyphenyl]ethanone
CID 171007175
1-[3-bromo-5-chloro-4-(trifluoromethyl)phenyl]ethanone
CID 121227618
1-[2-chloro-3-(difluoromethyl)-5-methoxyphenyl]ethanone
CID 171002234
1-[2-bromo-6-(difluoromethyl)-4-fluorophenyl]ethanone
CID 131295838
1-[4-bromo-2-(difluoromethyl)-5-methylphenyl]ethanone
CID 131328103
1-[2-bromo-6-(difluoromethyl)-4-hydroxyphenyl]ethanone
CID 131572162
1-(4-chloro-3-fluoro-5-methylphenyl)ethanone
CID 118845013
1-[4-amino-3-(difluoromethyl)-5-ethoxyphenyl]ethanone
CID 171028104

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-chloro-5-(difluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[3-bromo-4-chloro-5-(difluoromethyl)phenyl]ethanone (CID 171001234) is 1-[3-bromo-4-chloro-5-(difluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-bromo-4-chloro-5-(difluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[3-bromo-4-chloro-5-(difluoromethyl)phenyl]ethanone is CC(=O)c1cc(Br)c(Cl)c(C(F)F)c1.
What is the InChIKey of 1-[3-bromo-4-chloro-5-(difluoromethyl)phenyl]ethanone?
The InChIKey is OTWXJYOUZRULDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClF2O/c1-4(14)5-2-6(9(12)13)8(11)7(10)3-5/h2-3,9H,1H3.
What are the key properties of 1-[3-bromo-4-chloro-5-(difluoromethyl)phenyl]ethanone?
1-[3-bromo-4-chloro-5-(difluoromethyl)phenyl]ethanone has a molecular weight of 283.50 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-chloro-5-(difluoromethyl)phenyl]ethanone is sourced from PubChem (CID 171001234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).