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

C13H13Br2F3O — CID 114043605

IUPAC2-bromo-1-[2-bromo-5-(trifluoromethyl)phenyl]hexan-3-one
SMILESCCCC(=O)C(Br)Cc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C13H13Br2F3O/c1-2-3-12(19)11(15)7-8-6-9(13(16,17)18)4-5-10(8)14/h4-6,11H,2-3,7H2,1H3
InChIKeySYFXRZXQHWUOBW-UHFFFAOYSA-N
MW402.05 g/mol
LogP5.14
Rot. Bonds5

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

2-bromo-1-[2-bromo-5-(trifluoromethyl)phenyl]hexan-3-one (PubChem CID 114043605) has the molecular formula C13H13Br2F3O and a molecular weight of 402.05 g/mol. Its IUPAC name is 2-bromo-1-[2-bromo-5-(trifluoromethyl)phenyl]hexan-3-one.

Molecular Properties

Compound Name2-bromo-1-[2-bromo-5-(trifluoromethyl)phenyl]hexan-3-one
PubChem CID114043605
Molecular FormulaC13H13Br2F3O
Molecular Weight402.05 g/mol
Exact Mass399.93
IUPAC Name2-bromo-1-[2-bromo-5-(trifluoromethyl)phenyl]hexan-3-one
SMILESCCCC(=O)C(Br)Cc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C13H13Br2F3O/c1-2-3-12(19)11(15)7-8-6-9(13(16,17)18)4-5-10(8)14/h4-6,11H,2-3,7H2,1H3
InChIKeySYFXRZXQHWUOBW-UHFFFAOYSA-N
XLogP5.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.05
LogP ≤ 55.14
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-[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]propanoic acid
CID 122037242
2-bromo-1-(2,5-difluorophenyl)hexan-3-one
CID 62395008
2-bromo-1-[3-bromo-4-(trifluoromethoxy)phenyl]hexan-3-one
CID 107336755
2-bromo-1-(2-bromo-5-methylphenyl)pentan-3-one
CID 82758482
2-[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]propanoic acid
CID 122036887
2-bromo-1-(4-fluoro-2-iodophenyl)hexan-3-one
CID 79771799
N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-ethylpropan-1-amine
CID 143282104
2-bromo-1-(3,5-difluorophenyl)hexan-3-one
CID 62393901
2-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylethanamine
CID 174622825
(2R)-4-[2-bromo-5-(trifluoromethyl)phenyl]-2-methylbutanal
CID 125491578
(2R)-2-[2-bromo-5-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 131586702
(2S)-2-[2-bromo-5-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 131441152

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[2-bromo-5-(trifluoromethyl)phenyl]hexan-3-one?
The IUPAC name of 2-bromo-1-[2-bromo-5-(trifluoromethyl)phenyl]hexan-3-one (CID 114043605) is 2-bromo-1-[2-bromo-5-(trifluoromethyl)phenyl]hexan-3-one.
What is the SMILES notation for 2-bromo-1-[2-bromo-5-(trifluoromethyl)phenyl]hexan-3-one?
The canonical SMILES for 2-bromo-1-[2-bromo-5-(trifluoromethyl)phenyl]hexan-3-one is CCCC(=O)C(Br)Cc1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of 2-bromo-1-[2-bromo-5-(trifluoromethyl)phenyl]hexan-3-one?
The InChIKey is SYFXRZXQHWUOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2F3O/c1-2-3-12(19)11(15)7-8-6-9(13(16,17)18)4-5-10(8)14/h4-6,11H,2-3,7H2,1H3.
What are the key properties of 2-bromo-1-[2-bromo-5-(trifluoromethyl)phenyl]hexan-3-one?
2-bromo-1-[2-bromo-5-(trifluoromethyl)phenyl]hexan-3-one has a molecular weight of 402.05 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[2-bromo-5-(trifluoromethyl)phenyl]hexan-3-one is sourced from PubChem (CID 114043605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).