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

C13H13Br2F3O — CID 65489263

IUPAC2-bromo-1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylpentan-3-one
SMILESCC(C)C(=O)C(Br)Cc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C13H13Br2F3O/c1-7(2)12(19)11(15)5-8-3-9(13(16,17)18)6-10(14)4-8/h3-4,6-7,11H,5H2,1-2H3
InChIKeyKIYGYGCMKQSCDN-UHFFFAOYSA-N
MW402.05 g/mol
LogP5.00
Rot. Bonds4

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

2-bromo-1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylpentan-3-one (PubChem CID 65489263) has the molecular formula C13H13Br2F3O and a molecular weight of 402.05 g/mol. Its IUPAC name is 2-bromo-1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylpentan-3-one.

Molecular Properties

Compound Name2-bromo-1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylpentan-3-one
PubChem CID65489263
Molecular FormulaC13H13Br2F3O
Molecular Weight402.05 g/mol
Exact Mass399.93
IUPAC Name2-bromo-1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylpentan-3-one
SMILESCC(C)C(=O)C(Br)Cc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C13H13Br2F3O/c1-7(2)12(19)11(15)5-8-3-9(13(16,17)18)6-10(14)4-8/h3-4,6-7,11H,5H2,1-2H3
InChIKeyKIYGYGCMKQSCDN-UHFFFAOYSA-N
XLogP5.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.05
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-[3-bromo-5-(trifluoromethyl)phenyl]butan-2-one
CID 65489655
2-bromo-1-[3-chloro-5-(trifluoromethyl)phenyl]-4-methylpentan-3-one
CID 116700840
methyl 3-[3-bromo-5-(trifluoromethyl)phenyl]-2-chloropropanoate
CID 83197622
1-bromo-3-[3-bromo-5-(trifluoromethyl)phenyl]propan-2-one
CID 134616516
3-[3-bromo-5-(trifluoromethyl)phenyl]-2-chloropropanal
CID 65489656
3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-difluoropropanoic acid
CID 162738241
3-bromo-4-[3-chloro-5-(trifluoromethyl)phenyl]butan-2-one
CID 116700838
3-[3-bromo-5-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880874
2-bromo-1-[3-chloro-5-(trifluoromethyl)phenyl]-4,4-dimethylpentan-3-one
CID 116700834
3-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
CID 123596150
(2R)-2-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 170082723
2-[3-bromo-5-(trifluoromethyl)phenyl]-N-methylethanamine
CID 117108110

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylpentan-3-one?
The IUPAC name of 2-bromo-1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylpentan-3-one (CID 65489263) is 2-bromo-1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylpentan-3-one.
What is the SMILES notation for 2-bromo-1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylpentan-3-one?
The canonical SMILES for 2-bromo-1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylpentan-3-one is CC(C)C(=O)C(Br)Cc1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of 2-bromo-1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylpentan-3-one?
The InChIKey is KIYGYGCMKQSCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2F3O/c1-7(2)12(19)11(15)5-8-3-9(13(16,17)18)6-10(14)4-8/h3-4,6-7,11H,5H2,1-2H3.
What are the key properties of 2-bromo-1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylpentan-3-one?
2-bromo-1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylpentan-3-one has a molecular weight of 402.05 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylpentan-3-one is sourced from PubChem (CID 65489263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).