1-(4-bromo-2,6-difluorophenyl)-4,4,4-trifluorobutan-1-one

C10H6BrF5O — CID 114976545

IUPAC1-(4-bromo-2,6-difluorophenyl)-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)c1c(F)cc(Br)cc1F
InChIInChI=1S/C10H6BrF5O/c11-5-3-6(12)9(7(13)4-5)8(17)1-2-10(14,15)16/h3-4H,1-2H2
InChIKeyGYOXPDNWMUJHOG-UHFFFAOYSA-N
MW317.05 g/mol
LogP4.25
Rot. Bonds3

About 1-(4-bromo-2,6-difluorophenyl)-4,4,4-trifluorobutan-1-one

1-(4-bromo-2,6-difluorophenyl)-4,4,4-trifluorobutan-1-one (PubChem CID 114976545) has the molecular formula C10H6BrF5O and a molecular weight of 317.05 g/mol. Its IUPAC name is 1-(4-bromo-2,6-difluorophenyl)-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-(4-bromo-2,6-difluorophenyl)-4,4,4-trifluorobutan-1-one
PubChem CID114976545
Molecular FormulaC10H6BrF5O
Molecular Weight317.05 g/mol
Exact Mass315.95
IUPAC Name1-(4-bromo-2,6-difluorophenyl)-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)c1c(F)cc(Br)cc1F
InChIInChI=1S/C10H6BrF5O/c11-5-3-6(12)9(7(13)4-5)8(17)1-2-10(14,15)16/h3-4H,1-2H2
InChIKeyGYOXPDNWMUJHOG-UHFFFAOYSA-N
XLogP4.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.05
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-bromo-2,6-dimethoxyphenyl)-4,4,4-trifluorobutan-1-one
CID 158326677
1-(5-bromo-2-fluorophenyl)-4,4,4-trifluorobutan-1-one
CID 79953274
1-(4-bromo-2-fluoro-6-hydroxyphenyl)butan-1-one
CID 90298147
1-(4-bromo-2,6-difluorophenyl)-2-ethoxyethanone
CID 115782966
1-(4-bromo-2,6-difluorophenyl)-2-cyclopentylethanone
CID 114969301
4,4,4-trifluoro-1-(2,3,4,6-tetrachlorophenyl)butan-1-one
CID 105349354
1-(4-bromo-2-fluoro-6-hydroxyphenyl)-2-chloroethanone
CID 130777818
N-(3-bromo-5-methylphenyl)-4,4,4-trifluorobutanamide
CID 104938592
1-(5-bromothiophen-3-yl)-4,4,4-trifluorobutan-1-one
CID 105106783
4-bromo-2,6-difluoro-N-(trifluoromethylsulfonyl)benzamide
CID 155621555
1-(3-bromo-2-fluorophenyl)-4,4,4-trifluorobutan-1-one
CID 89480353
1-(4-bromo-2,6-difluorophenyl)-2-phenylmethoxyethanone
CID 146011181

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,6-difluorophenyl)-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-(4-bromo-2,6-difluorophenyl)-4,4,4-trifluorobutan-1-one (CID 114976545) is 1-(4-bromo-2,6-difluorophenyl)-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-(4-bromo-2,6-difluorophenyl)-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-(4-bromo-2,6-difluorophenyl)-4,4,4-trifluorobutan-1-one is O=C(CCC(F)(F)F)c1c(F)cc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2,6-difluorophenyl)-4,4,4-trifluorobutan-1-one?
The InChIKey is GYOXPDNWMUJHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF5O/c11-5-3-6(12)9(7(13)4-5)8(17)1-2-10(14,15)16/h3-4H,1-2H2.
What are the key properties of 1-(4-bromo-2,6-difluorophenyl)-4,4,4-trifluorobutan-1-one?
1-(4-bromo-2,6-difluorophenyl)-4,4,4-trifluorobutan-1-one has a molecular weight of 317.05 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,6-difluorophenyl)-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 114976545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).