2-(5-bromo-2-fluorophenyl)-4-methylpentan-3-one

C12H14BrFO — CID 82974010

IUPAC2-(5-bromo-2-fluorophenyl)-4-methylpentan-3-one
SMILESCC(C)C(=O)C(C)c1cc(Br)ccc1F
InChIInChI=1S/C12H14BrFO/c1-7(2)12(15)8(3)10-6-9(13)4-5-11(10)14/h4-8H,1-3H3
InChIKeyKQILWUJDZUNFPD-UHFFFAOYSA-N
MW273.14 g/mol
LogP3.92
Rot. Bonds3

About 2-(5-bromo-2-fluorophenyl)-4-methylpentan-3-one

2-(5-bromo-2-fluorophenyl)-4-methylpentan-3-one (PubChem CID 82974010) has the molecular formula C12H14BrFO and a molecular weight of 273.14 g/mol. Its IUPAC name is 2-(5-bromo-2-fluorophenyl)-4-methylpentan-3-one.

Molecular Properties

Compound Name2-(5-bromo-2-fluorophenyl)-4-methylpentan-3-one
PubChem CID82974010
Molecular FormulaC12H14BrFO
Molecular Weight273.14 g/mol
Exact Mass272.02
IUPAC Name2-(5-bromo-2-fluorophenyl)-4-methylpentan-3-one
SMILESCC(C)C(=O)C(C)c1cc(Br)ccc1F
InChIInChI=1S/C12H14BrFO/c1-7(2)12(15)8(3)10-6-9(13)4-5-11(10)14/h4-8H,1-3H3
InChIKeyKQILWUJDZUNFPD-UHFFFAOYSA-N
XLogP3.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.14
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(5-bromo-2-fluorophenyl)pentan-3-one
CID 82973911
2-(5-bromo-2-fluorophenyl)-2-fluoroacetic acid
CID 79743413
2-(5-bromo-2-fluorophenyl)propan-1-ol
CID 82972861
1-(5-bromo-2-fluorophenyl)-2-methoxypropan-1-ol
CID 79743530
4-bromo-2-(difluoromethyl)-1-fluorobenzene
CID 2761161
2-(5-bromo-2-fluorophenyl)-2-chloroacetamide
CID 62226242
2-(4-bromo-2-fluorophenyl)propanoic acid
CID 67119220
2-[1-(5-bromo-2-fluorophenyl)ethylamino]acetic acid
CID 82964590
methyl (2R)-2-(5-bromo-2-fluorophenyl)-2-hydroxyacetate
CID 94376434
methyl 2-bromo-2-(5-bromo-2-fluorophenyl)acetate
CID 172613347
methyl 2-(5-bromo-2-fluorophenyl)-2-hydroxyacetate
CID 62213936
2-[1-(5-bromo-2-fluorophenyl)ethylamino]-N-methylpropanamide
CID 81327934

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-fluorophenyl)-4-methylpentan-3-one?
The IUPAC name of 2-(5-bromo-2-fluorophenyl)-4-methylpentan-3-one (CID 82974010) is 2-(5-bromo-2-fluorophenyl)-4-methylpentan-3-one.
What is the SMILES notation for 2-(5-bromo-2-fluorophenyl)-4-methylpentan-3-one?
The canonical SMILES for 2-(5-bromo-2-fluorophenyl)-4-methylpentan-3-one is CC(C)C(=O)C(C)c1cc(Br)ccc1F.
What is the InChIKey of 2-(5-bromo-2-fluorophenyl)-4-methylpentan-3-one?
The InChIKey is KQILWUJDZUNFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFO/c1-7(2)12(15)8(3)10-6-9(13)4-5-11(10)14/h4-8H,1-3H3.
What are the key properties of 2-(5-bromo-2-fluorophenyl)-4-methylpentan-3-one?
2-(5-bromo-2-fluorophenyl)-4-methylpentan-3-one has a molecular weight of 273.14 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-fluorophenyl)-4-methylpentan-3-one is sourced from PubChem (CID 82974010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).