1-(3-bromo-2-chlorophenyl)-5,5,5-trifluoropentan-1-one

C11H9BrClF3O — CID 115792374

IUPAC1-(3-bromo-2-chlorophenyl)-5,5,5-trifluoropentan-1-one
SMILESO=C(CCCC(F)(F)F)c1cccc(Br)c1Cl
InChIInChI=1S/C11H9BrClF3O/c12-8-4-1-3-7(10(8)13)9(17)5-2-6-11(14,15)16/h1,3-4H,2,5-6H2
InChIKeyUQQXBRHDTKUXOZ-UHFFFAOYSA-N
MW329.54 g/mol
LogP5.02
Rot. Bonds4

About 1-(3-bromo-2-chlorophenyl)-5,5,5-trifluoropentan-1-one

1-(3-bromo-2-chlorophenyl)-5,5,5-trifluoropentan-1-one (PubChem CID 115792374) has the molecular formula C11H9BrClF3O and a molecular weight of 329.54 g/mol. Its IUPAC name is 1-(3-bromo-2-chlorophenyl)-5,5,5-trifluoropentan-1-one.

Molecular Properties

Compound Name1-(3-bromo-2-chlorophenyl)-5,5,5-trifluoropentan-1-one
PubChem CID115792374
Molecular FormulaC11H9BrClF3O
Molecular Weight329.54 g/mol
Exact Mass327.95
IUPAC Name1-(3-bromo-2-chlorophenyl)-5,5,5-trifluoropentan-1-one
SMILESO=C(CCCC(F)(F)F)c1cccc(Br)c1Cl
InChIInChI=1S/C11H9BrClF3O/c12-8-4-1-3-7(10(8)13)9(17)5-2-6-11(14,15)16/h1,3-4H,2,5-6H2
InChIKeyUQQXBRHDTKUXOZ-UHFFFAOYSA-N
XLogP5.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.54
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-bromo-2-chlorophenyl)nonan-1-one
CID 114966915
1-(3-bromo-2-chlorophenyl)hex-5-yn-1-one
CID 115798699
1-(3-bromo-2-fluorophenyl)-4,4,4-trifluorobutan-1-one
CID 89480353
1-(2,3-difluorophenyl)-5,5,5-trifluoropentan-1-one
CID 115792182
1-(4-bromo-3-chloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-one
CID 106761854
1-(4-chloro-2-fluorophenyl)-5,5,5-trifluoropentan-1-one
CID 115515852
3-bromo-2-chloro-N-(2,2,2-trifluoroethoxy)benzamide
CID 113364345
1-(3-chloro-4-pyridinyl)-5,5,5-trifluoropentan-1-one
CID 105123407
1-(3-bromo-2-chlorophenyl)pent-3-yn-1-one
CID 114965007
1-(3-bromo-2-chlorophenyl)-2-(3-fluorophenyl)ethanone
CID 113403008
3-bromo-2-(4,4,4-trifluorobutoxy)benzoic acid
CID 113326440
5,5,5-trifluoro-1-(2,3,4-trifluorophenyl)pentan-1-one
CID 115792229

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-chlorophenyl)-5,5,5-trifluoropentan-1-one?
The IUPAC name of 1-(3-bromo-2-chlorophenyl)-5,5,5-trifluoropentan-1-one (CID 115792374) is 1-(3-bromo-2-chlorophenyl)-5,5,5-trifluoropentan-1-one.
What is the SMILES notation for 1-(3-bromo-2-chlorophenyl)-5,5,5-trifluoropentan-1-one?
The canonical SMILES for 1-(3-bromo-2-chlorophenyl)-5,5,5-trifluoropentan-1-one is O=C(CCCC(F)(F)F)c1cccc(Br)c1Cl.
What is the InChIKey of 1-(3-bromo-2-chlorophenyl)-5,5,5-trifluoropentan-1-one?
The InChIKey is UQQXBRHDTKUXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClF3O/c12-8-4-1-3-7(10(8)13)9(17)5-2-6-11(14,15)16/h1,3-4H,2,5-6H2.
What are the key properties of 1-(3-bromo-2-chlorophenyl)-5,5,5-trifluoropentan-1-one?
1-(3-bromo-2-chlorophenyl)-5,5,5-trifluoropentan-1-one has a molecular weight of 329.54 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-chlorophenyl)-5,5,5-trifluoropentan-1-one is sourced from PubChem (CID 115792374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).