1-(3-bromo-2-fluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one

C10H4BrF7O — CID 106647523

IUPAC1-(3-bromo-2-fluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
SMILESO=C(c1cccc(Br)c1F)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H4BrF7O/c11-5-3-1-2-4(6(5)12)7(19)8(9(13,14)15)10(16,17)18/h1-3,8H
InChIKeyQIXMOMRVFMWYAH-UHFFFAOYSA-N
MW353.03 g/mol
LogP4.51
Rot. Bonds2

About 1-(3-bromo-2-fluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one

1-(3-bromo-2-fluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one (PubChem CID 106647523) has the molecular formula C10H4BrF7O and a molecular weight of 353.03 g/mol. Its IUPAC name is 1-(3-bromo-2-fluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one.

Molecular Properties

Compound Name1-(3-bromo-2-fluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
PubChem CID106647523
Molecular FormulaC10H4BrF7O
Molecular Weight353.03 g/mol
Exact Mass351.93
IUPAC Name1-(3-bromo-2-fluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
SMILESO=C(c1cccc(Br)c1F)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H4BrF7O/c11-5-3-1-2-4(6(5)12)7(19)8(9(13,14)15)10(16,17)18/h1-3,8H
InChIKeyQIXMOMRVFMWYAH-UHFFFAOYSA-N
XLogP4.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.03
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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1-(3-bromo-2-fluorophenyl)-2-ethoxy-3,3-dimethylbutan-1-one
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1-(3-bromo-2-fluorophenyl)-2-(dimethylamino)-2-ethylbutan-1-one
CID 106644862
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CID 106544486
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2-(3-bromo-2-fluorobenzoyl)-4-methylpentanenitrile
CID 107955977
3-(3-bromo-2-fluorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 107955661
1-(3-bromo-2-fluorophenyl)-2-ethoxypentan-1-one
CID 106644947
(3-bromo-2-fluorophenyl)-[2-bromo-5-(trifluoromethyl)phenyl]methanone
CID 106647447
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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-fluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one?
The IUPAC name of 1-(3-bromo-2-fluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one (CID 106647523) is 1-(3-bromo-2-fluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one.
What is the SMILES notation for 1-(3-bromo-2-fluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one?
The canonical SMILES for 1-(3-bromo-2-fluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one is O=C(c1cccc(Br)c1F)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(3-bromo-2-fluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one?
The InChIKey is QIXMOMRVFMWYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrF7O/c11-5-3-1-2-4(6(5)12)7(19)8(9(13,14)15)10(16,17)18/h1-3,8H.
What are the key properties of 1-(3-bromo-2-fluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one?
1-(3-bromo-2-fluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one has a molecular weight of 353.03 g/mol, XLogP of 4.51, 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-fluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one is sourced from PubChem (CID 106647523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).