2-bromo-1-(3,5-difluorophenyl)hexan-3-one

C12H13BrF2O — CID 62393901

IUPAC2-bromo-1-(3,5-difluorophenyl)hexan-3-one
SMILESCCCC(=O)C(Br)Cc1cc(F)cc(F)c1
InChIInChI=1S/C12H13BrF2O/c1-2-3-12(16)11(13)6-8-4-9(14)7-10(15)5-8/h4-5,7,11H,2-3,6H2,1H3
InChIKeyOJMSODHVYRTSDL-UHFFFAOYSA-N
MW291.13 g/mol
LogP3.64
Rot. Bonds5

About 2-bromo-1-(3,5-difluorophenyl)hexan-3-one

2-bromo-1-(3,5-difluorophenyl)hexan-3-one (PubChem CID 62393901) has the molecular formula C12H13BrF2O and a molecular weight of 291.13 g/mol. Its IUPAC name is 2-bromo-1-(3,5-difluorophenyl)hexan-3-one.

Molecular Properties

Compound Name2-bromo-1-(3,5-difluorophenyl)hexan-3-one
PubChem CID62393901
Molecular FormulaC12H13BrF2O
Molecular Weight291.13 g/mol
Exact Mass290.01
IUPAC Name2-bromo-1-(3,5-difluorophenyl)hexan-3-one
SMILESCCCC(=O)C(Br)Cc1cc(F)cc(F)c1
InChIInChI=1S/C12H13BrF2O/c1-2-3-12(16)11(13)6-8-4-9(14)7-10(15)5-8/h4-5,7,11H,2-3,6H2,1H3
InChIKeyOJMSODHVYRTSDL-UHFFFAOYSA-N
XLogP3.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.13
LogP ≤ 53.64
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

2-bromo-1-(4-bromo-3-fluorophenyl)hexan-3-one
CID 65436247
2-bromo-1-(2,5-difluorophenyl)hexan-3-one
CID 62395008
2-bromo-1-(2-bromo-6-chloro-4-fluorophenyl)hexan-3-one
CID 107616979
2-bromo-1-(3,4-dichlorophenyl)hexan-3-one
CID 62394460
2-bromo-1-(4-fluoro-2-iodophenyl)hexan-3-one
CID 79771799
2-bromo-1-[3-bromo-4-(trifluoromethoxy)phenyl]hexan-3-one
CID 107336755
(2S)-1-(3,5-difluorophenyl)-2-(methylamino)pentan-3-one
CID 58998587
1-(3,5-difluorophenyl)hexane-2,3-diol
CID 103454783
N-[1-(3,5-difluorophenyl)propan-2-yl]propanamide
CID 145176133
2-bromo-1-(3,5-dichlorophenyl)pentan-3-one
CID 62395360
4-(3,5-difluorophenyl)-3-methylbutanoic acid
CID 105411374
2-[(3,5-difluorophenyl)methyl]pentan-1-ol
CID 105410780

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3,5-difluorophenyl)hexan-3-one?
The IUPAC name of 2-bromo-1-(3,5-difluorophenyl)hexan-3-one (CID 62393901) is 2-bromo-1-(3,5-difluorophenyl)hexan-3-one.
What is the SMILES notation for 2-bromo-1-(3,5-difluorophenyl)hexan-3-one?
The canonical SMILES for 2-bromo-1-(3,5-difluorophenyl)hexan-3-one is CCCC(=O)C(Br)Cc1cc(F)cc(F)c1.
What is the InChIKey of 2-bromo-1-(3,5-difluorophenyl)hexan-3-one?
The InChIKey is OJMSODHVYRTSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2O/c1-2-3-12(16)11(13)6-8-4-9(14)7-10(15)5-8/h4-5,7,11H,2-3,6H2,1H3.
What are the key properties of 2-bromo-1-(3,5-difluorophenyl)hexan-3-one?
2-bromo-1-(3,5-difluorophenyl)hexan-3-one has a molecular weight of 291.13 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3,5-difluorophenyl)hexan-3-one is sourced from PubChem (CID 62393901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).