2-bromo-1-(2-fluorophenyl)-4,4-dimethylpentan-3-one

C13H16BrFO — CID 62393729

IUPAC2-bromo-1-(2-fluorophenyl)-4,4-dimethylpentan-3-one
SMILESCC(C)(C)C(=O)C(Br)Cc1ccccc1F
InChIInChI=1S/C13H16BrFO/c1-13(2,3)12(16)10(14)8-9-6-4-5-7-11(9)15/h4-7,10H,8H2,1-3H3
InChIKeyCWPLSKHNFPUJEA-UHFFFAOYSA-N
MW287.17 g/mol
LogP3.75
Rot. Bonds3

About 2-bromo-1-(2-fluorophenyl)-4,4-dimethylpentan-3-one

2-bromo-1-(2-fluorophenyl)-4,4-dimethylpentan-3-one (PubChem CID 62393729) has the molecular formula C13H16BrFO and a molecular weight of 287.17 g/mol. Its IUPAC name is 2-bromo-1-(2-fluorophenyl)-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name2-bromo-1-(2-fluorophenyl)-4,4-dimethylpentan-3-one
PubChem CID62393729
Molecular FormulaC13H16BrFO
Molecular Weight287.17 g/mol
Exact Mass286.04
IUPAC Name2-bromo-1-(2-fluorophenyl)-4,4-dimethylpentan-3-one
SMILESCC(C)(C)C(=O)C(Br)Cc1ccccc1F
InChIInChI=1S/C13H16BrFO/c1-13(2,3)12(16)10(14)8-9-6-4-5-7-11(9)15/h4-7,10H,8H2,1-3H3
InChIKeyCWPLSKHNFPUJEA-UHFFFAOYSA-N
XLogP3.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.17
LogP ≤ 53.75
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

(2R)-2-amino-1-(2-fluorophenyl)-4,4-dimethylpentan-3-one
CID 58458324
2-bromo-1-(2-fluoro-4-methylphenyl)-4,4-dimethylpentan-3-one
CID 55071639
2-[(2-fluorophenyl)methyl]-3,3-dimethylbutanoic acid
CID 83137365
2-bromo-1-(2,4-dichlorophenyl)-4,4-dimethylpentan-3-one
CID 13034852
2-bromo-1-[4-chloro-2-(trifluoromethyl)phenyl]-4,4-dimethylpentan-3-one
CID 63489757
1-[2-(bromomethyl)-3,3-dimethylbutyl]-2-fluorobenzene
CID 83143186
3-(2-fluorophenyl)-2-methylpropanethioic S-acid
CID 139753124
2-chloro-3-(2-fluorophenyl)propanoyl chloride
CID 82054468
(2S)-2-amino-3-(2-fluorophenyl)propanoic acid
CID 716319
4-(2-fluorophenyl)-3-(methylamino)butan-2-one
CID 76637468
2-bromo-N-[(2-fluorophenyl)methyl]-2-methylpropanamide
CID 82109819
2-bromo-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one
CID 62394805

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2-fluorophenyl)-4,4-dimethylpentan-3-one?
The IUPAC name of 2-bromo-1-(2-fluorophenyl)-4,4-dimethylpentan-3-one (CID 62393729) is 2-bromo-1-(2-fluorophenyl)-4,4-dimethylpentan-3-one.
What is the SMILES notation for 2-bromo-1-(2-fluorophenyl)-4,4-dimethylpentan-3-one?
The canonical SMILES for 2-bromo-1-(2-fluorophenyl)-4,4-dimethylpentan-3-one is CC(C)(C)C(=O)C(Br)Cc1ccccc1F.
What is the InChIKey of 2-bromo-1-(2-fluorophenyl)-4,4-dimethylpentan-3-one?
The InChIKey is CWPLSKHNFPUJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO/c1-13(2,3)12(16)10(14)8-9-6-4-5-7-11(9)15/h4-7,10H,8H2,1-3H3.
What are the key properties of 2-bromo-1-(2-fluorophenyl)-4,4-dimethylpentan-3-one?
2-bromo-1-(2-fluorophenyl)-4,4-dimethylpentan-3-one has a molecular weight of 287.17 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2-fluorophenyl)-4,4-dimethylpentan-3-one is sourced from PubChem (CID 62393729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).