1-(2-bromo-4-fluorophenyl)-4-ethyl-3-hydroxyhexan-2-one

C14H18BrFO2 — CID 103458428

IUPAC1-(2-bromo-4-fluorophenyl)-4-ethyl-3-hydroxyhexan-2-one
SMILESCCC(CC)C(O)C(=O)Cc1ccc(F)cc1Br
InChIInChI=1S/C14H18BrFO2/c1-3-9(4-2)14(18)13(17)7-10-5-6-11(16)8-12(10)15/h5-6,8-9,14,18H,3-4,7H2,1-2H3
InChIKeyGYJJTLLOJLSJRW-UHFFFAOYSA-N
MW317.20 g/mol
LogP3.50
Rot. Bonds6

About 1-(2-bromo-4-fluorophenyl)-4-ethyl-3-hydroxyhexan-2-one

1-(2-bromo-4-fluorophenyl)-4-ethyl-3-hydroxyhexan-2-one (PubChem CID 103458428) has the molecular formula C14H18BrFO2 and a molecular weight of 317.20 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)-4-ethyl-3-hydroxyhexan-2-one.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)-4-ethyl-3-hydroxyhexan-2-one
PubChem CID103458428
Molecular FormulaC14H18BrFO2
Molecular Weight317.20 g/mol
Exact Mass316.05
IUPAC Name1-(2-bromo-4-fluorophenyl)-4-ethyl-3-hydroxyhexan-2-one
SMILESCCC(CC)C(O)C(=O)Cc1ccc(F)cc1Br
InChIInChI=1S/C14H18BrFO2/c1-3-9(4-2)14(18)13(17)7-10-5-6-11(16)8-12(10)15/h5-6,8-9,14,18H,3-4,7H2,1-2H3
InChIKeyGYJJTLLOJLSJRW-UHFFFAOYSA-N
XLogP3.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromo-4-fluorophenyl)-3-ethoxypentan-2-one
CID 116707531
1-(2-bromo-4-fluorophenyl)-3-ethoxybutan-2-one
CID 64540053
1-(2-bromo-4-fluorophenyl)-4-methylhexan-2-one
CID 114967996
1-(4-bromo-2-chlorophenyl)-4-ethyl-3-hydroxyhexan-2-one
CID 103458580
1-[(2-bromo-4-fluorophenyl)methylamino]-3-ethylpentan-2-ol
CID 103793048
1-(2-bromo-4-fluorophenyl)-3-methylbut-3-en-2-one
CID 103446388
1-(2-bromo-4-fluorophenyl)-4,5,5-trimethylhexan-2-one
CID 114967990
5-amino-1-(2-bromo-4-fluorophenyl)-4-methylpentan-2-one
CID 116596500
1-(2,5-difluorophenyl)-3-ethyl-2-hydroxypentan-1-one
CID 103458391
(E)-1-(2-bromo-4-fluorophenyl)hex-3-en-2-one
CID 103454213
1-(3-bromophenyl)-4-ethyl-3-hydroxyhexan-2-one
CID 103458379
[1-(2-bromo-4-fluorophenyl)-3-ethylpentan-2-yl]hydrazine
CID 105296590

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)-4-ethyl-3-hydroxyhexan-2-one?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)-4-ethyl-3-hydroxyhexan-2-one (CID 103458428) is 1-(2-bromo-4-fluorophenyl)-4-ethyl-3-hydroxyhexan-2-one.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)-4-ethyl-3-hydroxyhexan-2-one?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)-4-ethyl-3-hydroxyhexan-2-one is CCC(CC)C(O)C(=O)Cc1ccc(F)cc1Br.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)-4-ethyl-3-hydroxyhexan-2-one?
The InChIKey is GYJJTLLOJLSJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFO2/c1-3-9(4-2)14(18)13(17)7-10-5-6-11(16)8-12(10)15/h5-6,8-9,14,18H,3-4,7H2,1-2H3.
What are the key properties of 1-(2-bromo-4-fluorophenyl)-4-ethyl-3-hydroxyhexan-2-one?
1-(2-bromo-4-fluorophenyl)-4-ethyl-3-hydroxyhexan-2-one has a molecular weight of 317.20 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluorophenyl)-4-ethyl-3-hydroxyhexan-2-one is sourced from PubChem (CID 103458428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).