1-(4-bromo-2-fluorophenyl)-4-methylpentan-3-one

C12H14BrFO — CID 43438813

IUPAC1-(4-bromo-2-fluorophenyl)-4-methylpentan-3-one
SMILESCC(C)C(=O)CCc1ccc(Br)cc1F
InChIInChI=1S/C12H14BrFO/c1-8(2)12(15)6-4-9-3-5-10(13)7-11(9)14/h3,5,7-8H,4,6H2,1-2H3
InChIKeyGBTMAAPNMYHIME-UHFFFAOYSA-N
MW273.14 g/mol
LogP3.75
Rot. Bonds4

About 1-(4-bromo-2-fluorophenyl)-4-methylpentan-3-one

1-(4-bromo-2-fluorophenyl)-4-methylpentan-3-one (PubChem CID 43438813) has the molecular formula C12H14BrFO and a molecular weight of 273.14 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-4-methylpentan-3-one.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-4-methylpentan-3-one
PubChem CID43438813
Molecular FormulaC12H14BrFO
Molecular Weight273.14 g/mol
Exact Mass272.02
IUPAC Name1-(4-bromo-2-fluorophenyl)-4-methylpentan-3-one
SMILESCC(C)C(=O)CCc1ccc(Br)cc1F
InChIInChI=1S/C12H14BrFO/c1-8(2)12(15)6-4-9-3-5-10(13)7-11(9)14/h3,5,7-8H,4,6H2,1-2H3
InChIKeyGBTMAAPNMYHIME-UHFFFAOYSA-N
XLogP3.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.14
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-amino-1-(4-bromo-2-fluorophenyl)butan-2-one
CID 116551805
3-(4-bromo-2-fluorophenyl)-1-phenylpropan-1-one
CID 43438809
3-(4-bromo-2-fluorophenyl)-N-prop-2-ynylpropanamide
CID 47468902
N-(2-amino-2-oxoethyl)-3-(4-bromo-2-fluorophenyl)-N-methylpropanamide
CID 56821910
3-(4-bromo-2-fluorophenyl)-N-(1,3-dihydroxy-2-methylpropan-2-yl)propanamide
CID 86798562
1-(3-bromophenyl)-4-methylpentan-3-one
CID 43175847
4-(4-bromo-2-fluorophenyl)-2,3-dimethylbutanoic acid
CID 81008051
1-(4-bromo-2-fluorophenyl)-4-(methylamino)butan-2-one
CID 116561217
6-(4-bromo-2-fluorophenyl)-2-methylhexan-3-ol
CID 64515603
1-(2,3-difluoro-4-methylphenyl)-4-methylpentan-3-one
CID 107514321
2-(4-bromo-2-fluorophenyl)acetyl iodide
CID 90435604
3-(4-bromo-2-fluorophenyl)-N-[3-oxo-3-(prop-2-ynylamino)propyl]propanamide
CID 49206881

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-4-methylpentan-3-one?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-4-methylpentan-3-one (CID 43438813) is 1-(4-bromo-2-fluorophenyl)-4-methylpentan-3-one.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-4-methylpentan-3-one?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-4-methylpentan-3-one is CC(C)C(=O)CCc1ccc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-4-methylpentan-3-one?
The InChIKey is GBTMAAPNMYHIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFO/c1-8(2)12(15)6-4-9-3-5-10(13)7-11(9)14/h3,5,7-8H,4,6H2,1-2H3.
What are the key properties of 1-(4-bromo-2-fluorophenyl)-4-methylpentan-3-one?
1-(4-bromo-2-fluorophenyl)-4-methylpentan-3-one has a molecular weight of 273.14 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-4-methylpentan-3-one is sourced from PubChem (CID 43438813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).