1-(3-bromo-2,6-difluorophenyl)-3,3,3-trifluoropropan-1-one

C9H4BrF5O — CID 106941670

IUPAC1-(3-bromo-2,6-difluorophenyl)-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)c1c(F)ccc(Br)c1F
InChIInChI=1S/C9H4BrF5O/c10-4-1-2-5(11)7(8(4)12)6(16)3-9(13,14)15/h1-2H,3H2
InChIKeyFPIKACIRCFIFNQ-UHFFFAOYSA-N
MW303.02 g/mol
LogP3.86
Rot. Bonds2

About 1-(3-bromo-2,6-difluorophenyl)-3,3,3-trifluoropropan-1-one

1-(3-bromo-2,6-difluorophenyl)-3,3,3-trifluoropropan-1-one (PubChem CID 106941670) has the molecular formula C9H4BrF5O and a molecular weight of 303.02 g/mol. Its IUPAC name is 1-(3-bromo-2,6-difluorophenyl)-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-(3-bromo-2,6-difluorophenyl)-3,3,3-trifluoropropan-1-one
PubChem CID106941670
Molecular FormulaC9H4BrF5O
Molecular Weight303.02 g/mol
Exact Mass301.94
IUPAC Name1-(3-bromo-2,6-difluorophenyl)-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)c1c(F)ccc(Br)c1F
InChIInChI=1S/C9H4BrF5O/c10-4-1-2-5(11)7(8(4)12)6(16)3-9(13,14)15/h1-2H,3H2
InChIKeyFPIKACIRCFIFNQ-UHFFFAOYSA-N
XLogP3.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.02
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(3-bromo-2,6-difluorophenyl)-[4-(trifluoromethyl)phenyl]methanone
CID 106944264
3-bromo-2,6-difluorobenzoyl chloride
CID 51000132
(3-bromo-2,6-difluorophenyl)-phenylmethanone
CID 106941652
1-(3-bromo-2,6-difluorophenyl)-2-(1,3-dioxolan-2-yl)ethanone
CID 106944374
1-(3-bromo-2,6-difluorophenyl)-2-(4-methylphenyl)ethanone
CID 106941686
2-anilino-1-(3-bromo-2,6-difluorophenyl)ethanone
CID 106943998
(3-bromo-2,6-difluorophenyl)-[3-(trifluoromethyl)phenyl]methanone
CID 106941639
1-(3-bromo-2,6-difluorophenyl)-2-pyridin-2-ylethanone
CID 106941653
2-amino-1-(3-bromo-2,6-difluorophenyl)-2-methylpentan-1-one
CID 106944004
(3-bromo-2,6-difluorophenyl)-(furan-3-yl)methanone
CID 106941716
(3-bromo-2,6-difluorophenyl)-(4-bromo-3-methylphenyl)methanone
CID 106944351
(3-bromo-2,6-difluorophenyl)-(5-bromothiophen-2-yl)methanone
CID 106941718

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-3,3,3-trifluoropropan-1-one (CID 106941670) is 1-(3-bromo-2,6-difluorophenyl)-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-(3-bromo-2,6-difluorophenyl)-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-(3-bromo-2,6-difluorophenyl)-3,3,3-trifluoropropan-1-one is O=C(CC(F)(F)F)c1c(F)ccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-2,6-difluorophenyl)-3,3,3-trifluoropropan-1-one?
The InChIKey is FPIKACIRCFIFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrF5O/c10-4-1-2-5(11)7(8(4)12)6(16)3-9(13,14)15/h1-2H,3H2.
What are the key properties of 1-(3-bromo-2,6-difluorophenyl)-3,3,3-trifluoropropan-1-one?
1-(3-bromo-2,6-difluorophenyl)-3,3,3-trifluoropropan-1-one has a molecular weight of 303.02 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,6-difluorophenyl)-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 106941670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).