1-(3-bromo-2-fluorophenyl)-4,4,4-trifluorobutan-1-one

C10H7BrF4O — CID 89480353

IUPAC1-(3-bromo-2-fluorophenyl)-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)c1cccc(Br)c1F
InChIInChI=1S/C10H7BrF4O/c11-7-3-1-2-6(9(7)12)8(16)4-5-10(13,14)15/h1-3H,4-5H2
InChIKeyBDEOGZBIPCRBKU-UHFFFAOYSA-N
MW299.06 g/mol
LogP4.11
Rot. Bonds3

About 1-(3-bromo-2-fluorophenyl)-4,4,4-trifluorobutan-1-one

1-(3-bromo-2-fluorophenyl)-4,4,4-trifluorobutan-1-one (PubChem CID 89480353) has the molecular formula C10H7BrF4O and a molecular weight of 299.06 g/mol. Its IUPAC name is 1-(3-bromo-2-fluorophenyl)-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-(3-bromo-2-fluorophenyl)-4,4,4-trifluorobutan-1-one
PubChem CID89480353
Molecular FormulaC10H7BrF4O
Molecular Weight299.06 g/mol
Exact Mass297.96
IUPAC Name1-(3-bromo-2-fluorophenyl)-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)c1cccc(Br)c1F
InChIInChI=1S/C10H7BrF4O/c11-7-3-1-2-6(9(7)12)8(16)4-5-10(13,14)15/h1-3H,4-5H2
InChIKeyBDEOGZBIPCRBKU-UHFFFAOYSA-N
XLogP4.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.06
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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1-(4-bromo-3-chloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-one
CID 106761854
1-(2,3-difluorophenyl)-5,5,5-trifluoropentan-1-one
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1-(3-bromo-2-chlorophenyl)-5,5,5-trifluoropentan-1-one
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1-(3-bromo-2-fluorophenyl)hex-5-yn-1-one
CID 107957339
1-(7-bromo-1-benzothiophen-3-yl)-4,4,4-trifluorobutan-1-one
CID 81142486
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CID 107957142
1-(3-bromo-2-fluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
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1-(3-bromo-2-fluorophenyl)-2-(2,6-dichlorophenyl)ethanone
CID 106644761
2-(3-bromo-2,6-difluorophenyl)-1-(3-bromo-2-fluorophenyl)ethanone
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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-fluorophenyl)-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-(3-bromo-2-fluorophenyl)-4,4,4-trifluorobutan-1-one (CID 89480353) is 1-(3-bromo-2-fluorophenyl)-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-(3-bromo-2-fluorophenyl)-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-(3-bromo-2-fluorophenyl)-4,4,4-trifluorobutan-1-one is O=C(CCC(F)(F)F)c1cccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-2-fluorophenyl)-4,4,4-trifluorobutan-1-one?
The InChIKey is BDEOGZBIPCRBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF4O/c11-7-3-1-2-6(9(7)12)8(16)4-5-10(13,14)15/h1-3H,4-5H2.
What are the key properties of 1-(3-bromo-2-fluorophenyl)-4,4,4-trifluorobutan-1-one?
1-(3-bromo-2-fluorophenyl)-4,4,4-trifluorobutan-1-one has a molecular weight of 299.06 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-fluorophenyl)-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 89480353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).