1-[4-bromo-2-(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one

C12H3BrF12O — CID 146011254

IUPAC1-[4-bromo-2-(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
SMILESO=C(c1ccc(Br)cc1C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H3BrF12O/c13-4-1-2-5(6(3-4)9(16,17)18)7(26)8(14,15)10(19,20)11(21,22)12(23,24)25/h1-3H
InChIKeyCDRVYZNGWTUSNQ-UHFFFAOYSA-N
MW471.04 g/mol
LogP6.12
Rot. Bonds4

About 1-[4-bromo-2-(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one

1-[4-bromo-2-(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one (PubChem CID 146011254) has the molecular formula C12H3BrF12O and a molecular weight of 471.04 g/mol. Its IUPAC name is 1-[4-bromo-2-(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one.

Molecular Properties

Compound Name1-[4-bromo-2-(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
PubChem CID146011254
Molecular FormulaC12H3BrF12O
Molecular Weight471.04 g/mol
Exact Mass469.92
IUPAC Name1-[4-bromo-2-(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
SMILESO=C(c1ccc(Br)cc1C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H3BrF12O/c13-4-1-2-5(6(3-4)9(16,17)18)7(26)8(14,15)10(19,20)11(21,22)12(23,24)25/h1-3H
InChIKeyCDRVYZNGWTUSNQ-UHFFFAOYSA-N
XLogP6.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.04
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-bromo-2-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one
CID 146011270
4-bromo-2-(trifluoromethyl)benzoyl isocyanate
CID 107333807
4-bromo-2-(trifluoromethyl)benzoyl isothiocyanate
CID 107333094
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one
CID 79189818
4-bromo-N-methoxy-2-(trifluoromethyl)benzamide
CID 103925205
1-[4-bromo-2-(trifluoromethyl)phenyl]-4,4-dimethylpentan-1-one
CID 63409909
1-(4-bromothiophen-2-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one
CID 146008454
[4-bromo-2-(trifluoromethyl)phenyl]-thiophen-2-ylmethanone
CID 62690339
[4-bromo-2-(trifluoromethyl)phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 107332977
4-bromo-N-(2-iodoethyl)-2-(trifluoromethyl)benzamide
CID 107333591
[4-bromo-2-(trifluoromethyl)phenyl]-(3,4-dichlorophenyl)methanone
CID 63409381
(3-bromofuran-2-yl)-[4-bromo-2-(trifluoromethyl)phenyl]methanone
CID 63943403

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one?
The IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one (CID 146011254) is 1-[4-bromo-2-(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one.
What is the SMILES notation for 1-[4-bromo-2-(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one?
The canonical SMILES for 1-[4-bromo-2-(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one is O=C(c1ccc(Br)cc1C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-[4-bromo-2-(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one?
The InChIKey is CDRVYZNGWTUSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3BrF12O/c13-4-1-2-5(6(3-4)9(16,17)18)7(26)8(14,15)10(19,20)11(21,22)12(23,24)25/h1-3H.
What are the key properties of 1-[4-bromo-2-(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one?
1-[4-bromo-2-(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one has a molecular weight of 471.04 g/mol, XLogP of 6.12, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one is sourced from PubChem (CID 146011254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).