1-[3,4-dibromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone

C9H2Br2F6O — CID 175185257

IUPAC1-[3,4-dibromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone
SMILESO=C(c1cc(Br)c(Br)c(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C9H2Br2F6O/c10-5-2-3(7(18)9(15,16)17)1-4(6(5)11)8(12,13)14/h1-2H
InChIKeyISLKPMPAGXTPGO-UHFFFAOYSA-N
MW399.91 g/mol
LogP4.98
Rot. Bonds1

About 1-[3,4-dibromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone

1-[3,4-dibromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone (PubChem CID 175185257) has the molecular formula C9H2Br2F6O and a molecular weight of 399.91 g/mol. Its IUPAC name is 1-[3,4-dibromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[3,4-dibromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone
PubChem CID175185257
Molecular FormulaC9H2Br2F6O
Molecular Weight399.91 g/mol
Exact Mass397.84
IUPAC Name1-[3,4-dibromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone
SMILESO=C(c1cc(Br)c(Br)c(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C9H2Br2F6O/c10-5-2-3(7(18)9(15,16)17)1-4(6(5)11)8(12,13)14/h1-2H
InChIKeyISLKPMPAGXTPGO-UHFFFAOYSA-N
XLogP4.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.91
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-bromo-4-chloro-5-(trifluoromethyl)benzamide
CID 146676133
1-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone
CID 130352597
4-bromo-3-chloro-5-(trifluoromethyl)benzoic acid
CID 171001263
4-amino-3-bromo-5-(trifluoromethyl)benzoic acid;hydrochloride
CID 70624038
1-[4-chloro-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone
CID 124526986
1-[3-bromo-4-chloro-5-(trifluoromethyl)phenyl]-2-chloroethanone
CID 146675887
3,4-dibromo-5-(trifluoromethyl)aniline
CID 121228150
methyl 3-bromo-4-chloro-5-(trifluoromethyl)benzoate
CID 170996226
1-[4-bromo-3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 114982493
2-bromo-1-[3-bromo-4-fluoro-5-(trifluoromethyl)phenyl]ethanone
CID 171001768
1-[3-bromo-4-(trideuteriomethyl)phenyl]-2,2,2-trifluoroethanone
CID 138562296
1-(3,5-dimethylphenyl)-2,2,2-trifluoroethanone
CID 2758667

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-dibromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[3,4-dibromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone (CID 175185257) is 1-[3,4-dibromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[3,4-dibromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[3,4-dibromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone is O=C(c1cc(Br)c(Br)c(C(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of 1-[3,4-dibromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone?
The InChIKey is ISLKPMPAGXTPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2Br2F6O/c10-5-2-3(7(18)9(15,16)17)1-4(6(5)11)8(12,13)14/h1-2H.
What are the key properties of 1-[3,4-dibromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone?
1-[3,4-dibromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone has a molecular weight of 399.91 g/mol, XLogP of 4.98, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-dibromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 175185257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).