3-(bromomethyl)-3-fluoro-4,4-dimethylpentan-2-one

C8H14BrFO — CID 12589302

IUPAC3-(bromomethyl)-3-fluoro-4,4-dimethylpentan-2-one
SMILESCC(=O)C(F)(CBr)C(C)(C)C
InChIInChI=1S/C8H14BrFO/c1-6(11)8(10,5-9)7(2,3)4/h5H2,1-4H3
InChIKeyBQUXUFKGEUTUAX-UHFFFAOYSA-N
MW225.10 g/mol
LogP2.72
Rot. Bonds2

About 3-(bromomethyl)-3-fluoro-4,4-dimethylpentan-2-one

3-(bromomethyl)-3-fluoro-4,4-dimethylpentan-2-one (PubChem CID 12589302) has the molecular formula C8H14BrFO and a molecular weight of 225.10 g/mol. Its IUPAC name is 3-(bromomethyl)-3-fluoro-4,4-dimethylpentan-2-one.

Molecular Properties

Compound Name3-(bromomethyl)-3-fluoro-4,4-dimethylpentan-2-one
PubChem CID12589302
Molecular FormulaC8H14BrFO
Molecular Weight225.10 g/mol
Exact Mass224.02
IUPAC Name3-(bromomethyl)-3-fluoro-4,4-dimethylpentan-2-one
SMILESCC(=O)C(F)(CBr)C(C)(C)C
InChIInChI=1S/C8H14BrFO/c1-6(11)8(10,5-9)7(2,3)4/h5H2,1-4H3
InChIKeyBQUXUFKGEUTUAX-UHFFFAOYSA-N
XLogP2.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.10
LogP ≤ 52.72
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-(bromomethyl)-2-methyl-3-oxobutanoic acid
CID 154609627
1,5-dibromo-3,3-difluoropentane-2,4-dione;3,3-difluoropentane-2,4-dione;molecular bromine
CID 158245110
bromo(trifluoro)methane;propan-2-one
CID 174337129
methanol;1,1,1-trifluoropropan-2-one
CID 143449036
(2R)-3-bromo-2-hydroxy-2-methylpropanamide
CID 88906751
3,3-difluorohexan-2-one;ethane
CID 144710349
3-fluoro-3-methylhexan-2-one
CID 157210993
3,3-diethyl-4,4-dimethylpentan-2-one;ethane
CID 142252280
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-icosafluorotridecan-2-one
CID 122488933
2-(bromomethyl)-2,3,3-trimethylbutanoate
CID 22669337
(4S)-5-bromo-4-hydroxy-4-methylpentan-2-one
CID 155123975
4-fluoro-3,3-dimethylbutan-2-one
CID 13019441

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-3-fluoro-4,4-dimethylpentan-2-one?
The IUPAC name of 3-(bromomethyl)-3-fluoro-4,4-dimethylpentan-2-one (CID 12589302) is 3-(bromomethyl)-3-fluoro-4,4-dimethylpentan-2-one.
What is the SMILES notation for 3-(bromomethyl)-3-fluoro-4,4-dimethylpentan-2-one?
The canonical SMILES for 3-(bromomethyl)-3-fluoro-4,4-dimethylpentan-2-one is CC(=O)C(F)(CBr)C(C)(C)C.
What is the InChIKey of 3-(bromomethyl)-3-fluoro-4,4-dimethylpentan-2-one?
The InChIKey is BQUXUFKGEUTUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrFO/c1-6(11)8(10,5-9)7(2,3)4/h5H2,1-4H3.
What are the key properties of 3-(bromomethyl)-3-fluoro-4,4-dimethylpentan-2-one?
3-(bromomethyl)-3-fluoro-4,4-dimethylpentan-2-one has a molecular weight of 225.10 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-3-fluoro-4,4-dimethylpentan-2-one is sourced from PubChem (CID 12589302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).