1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-methylhexan-1-one

C14H18BrFO2 — CID 114246172

IUPAC1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-methylhexan-1-one
SMILESCCCCC(C)C(=O)c1cc(Br)c(F)cc1OC
InChIInChI=1S/C14H18BrFO2/c1-4-5-6-9(2)14(17)10-7-11(15)12(16)8-13(10)18-3/h7-9H,4-6H2,1-3H3
InChIKeySFMUXIZRZVRTPZ-UHFFFAOYSA-N
MW317.20 g/mol
LogP4.61
Rot. Bonds6

About 1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-methylhexan-1-one

1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-methylhexan-1-one (PubChem CID 114246172) has the molecular formula C14H18BrFO2 and a molecular weight of 317.20 g/mol. Its IUPAC name is 1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-methylhexan-1-one.

Molecular Properties

Compound Name1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-methylhexan-1-one
PubChem CID114246172
Molecular FormulaC14H18BrFO2
Molecular Weight317.20 g/mol
Exact Mass316.05
IUPAC Name1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-methylhexan-1-one
SMILESCCCCC(C)C(=O)c1cc(Br)c(F)cc1OC
InChIInChI=1S/C14H18BrFO2/c1-4-5-6-9(2)14(17)10-7-11(15)12(16)8-13(10)18-3/h7-9H,4-6H2,1-3H3
InChIKeySFMUXIZRZVRTPZ-UHFFFAOYSA-N
XLogP4.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4,5-difluoro-2-methoxyphenyl)-2-methylpentan-1-one
CID 146006154
1-(5-bromo-2-methoxy-4-methylphenyl)-2-methylpentan-1-one
CID 65439340
1-(5-bromo-4-fluoro-2-methoxyphenyl)decan-1-one
CID 103394166
1-(5-bromo-4-fluoro-2-methoxyphenyl)pentan-1-amine
CID 103394326
1-(5-bromo-4-fluoro-2-methoxyphenyl)-2,2,2-trifluoroethanone
CID 103394263
4-amino-1-(2-methoxy-4,5-dimethylphenyl)-2-methylbutan-1-one
CID 116915986
1-(4,5-dimethoxy-2-methylphenyl)-2-methylpentan-1-one
CID 43626575
2-amino-1-(4-bromo-5-fluoro-2-methoxyphenyl)ethanone
CID 84806885
1-(2-bromo-3,4-difluorophenyl)-2-methylpentan-1-one
CID 107896453
1-(5-bromo-4-fluoro-2-methoxyphenyl)nonan-1-amine
CID 103394461
(5-bromo-4-fluoro-2-methoxyphenyl)-(2-bromophenyl)methanone
CID 103394193
1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-(2,6-difluorophenyl)ethanone
CID 103394235

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-methylhexan-1-one?
The IUPAC name of 1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-methylhexan-1-one (CID 114246172) is 1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-methylhexan-1-one.
What is the SMILES notation for 1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-methylhexan-1-one?
The canonical SMILES for 1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-methylhexan-1-one is CCCCC(C)C(=O)c1cc(Br)c(F)cc1OC.
What is the InChIKey of 1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-methylhexan-1-one?
The InChIKey is SFMUXIZRZVRTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFO2/c1-4-5-6-9(2)14(17)10-7-11(15)12(16)8-13(10)18-3/h7-9H,4-6H2,1-3H3.
What are the key properties of 1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-methylhexan-1-one?
1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-methylhexan-1-one has a molecular weight of 317.20 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-methylhexan-1-one is sourced from PubChem (CID 114246172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).