1-[3-bromo-4-chloro-5-(trifluoromethyl)phenyl]-2-chloroethanone

C9H4BrCl2F3O — CID 146675887

IUPAC1-[3-bromo-4-chloro-5-(trifluoromethyl)phenyl]-2-chloroethanone
SMILESO=C(CCl)c1cc(Br)c(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C9H4BrCl2F3O/c10-6-2-4(7(16)3-11)1-5(8(6)12)9(13,14)15/h1-2H,3H2
InChIKeyMOBFIDQFIRLFCD-UHFFFAOYSA-N
MW335.93 g/mol
LogP4.54
Rot. Bonds2

About 1-[3-bromo-4-chloro-5-(trifluoromethyl)phenyl]-2-chloroethanone

1-[3-bromo-4-chloro-5-(trifluoromethyl)phenyl]-2-chloroethanone (PubChem CID 146675887) has the molecular formula C9H4BrCl2F3O and a molecular weight of 335.93 g/mol. Its IUPAC name is 1-[3-bromo-4-chloro-5-(trifluoromethyl)phenyl]-2-chloroethanone.

Molecular Properties

Compound Name1-[3-bromo-4-chloro-5-(trifluoromethyl)phenyl]-2-chloroethanone
PubChem CID146675887
Molecular FormulaC9H4BrCl2F3O
Molecular Weight335.93 g/mol
Exact Mass333.88
IUPAC Name1-[3-bromo-4-chloro-5-(trifluoromethyl)phenyl]-2-chloroethanone
SMILESO=C(CCl)c1cc(Br)c(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C9H4BrCl2F3O/c10-6-2-4(7(16)3-11)1-5(8(6)12)9(13,14)15/h1-2H,3H2
InChIKeyMOBFIDQFIRLFCD-UHFFFAOYSA-N
XLogP4.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.93
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-[4-chloro-3-hydroxy-5-(trifluoromethyl)phenyl]ethanone
CID 118805558
3-bromo-4-chloro-5-(trifluoromethyl)benzamide
CID 146676133
methyl 3-bromo-4-chloro-5-(trifluoromethyl)benzoate
CID 170996226
1-[3,4-bis(trifluoromethyl)phenyl]-2-chloroethanone
CID 22137994
2-bromo-1-[3-bromo-4-fluoro-5-(trifluoromethyl)phenyl]ethanone
CID 171001768
2-chloro-1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone
CID 133059973
1-(4-bromo-3,5-dichlorophenyl)-2-chloroethanone
CID 171004358
2-chloro-1-[3,5-dichloro-4-(trifluoromethyl)phenyl]ethanone
CID 171030311
1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-bromoethanone
CID 13355521
1-[3,4-dibromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone
CID 175185257
4-bromo-3-chloro-5-(trifluoromethyl)benzoic acid
CID 171001263
2-chloro-1-[2-chloro-6-iodo-3-(trifluoromethyl)phenyl]ethanone
CID 171030134

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-chloro-5-(trifluoromethyl)phenyl]-2-chloroethanone?
The IUPAC name of 1-[3-bromo-4-chloro-5-(trifluoromethyl)phenyl]-2-chloroethanone (CID 146675887) is 1-[3-bromo-4-chloro-5-(trifluoromethyl)phenyl]-2-chloroethanone.
What is the SMILES notation for 1-[3-bromo-4-chloro-5-(trifluoromethyl)phenyl]-2-chloroethanone?
The canonical SMILES for 1-[3-bromo-4-chloro-5-(trifluoromethyl)phenyl]-2-chloroethanone is O=C(CCl)c1cc(Br)c(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[3-bromo-4-chloro-5-(trifluoromethyl)phenyl]-2-chloroethanone?
The InChIKey is MOBFIDQFIRLFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrCl2F3O/c10-6-2-4(7(16)3-11)1-5(8(6)12)9(13,14)15/h1-2H,3H2.
What are the key properties of 1-[3-bromo-4-chloro-5-(trifluoromethyl)phenyl]-2-chloroethanone?
1-[3-bromo-4-chloro-5-(trifluoromethyl)phenyl]-2-chloroethanone has a molecular weight of 335.93 g/mol, XLogP of 4.54, 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-(trifluoromethyl)phenyl]-2-chloroethanone is sourced from PubChem (CID 146675887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).