1-(2-bromo-5-fluorophenyl)-3-ethoxy-4-methylpentan-2-one

C14H18BrFO2 — CID 116708626

IUPAC1-(2-bromo-5-fluorophenyl)-3-ethoxy-4-methylpentan-2-one
SMILESCCOC(C(=O)Cc1cc(F)ccc1Br)C(C)C
InChIInChI=1S/C14H18BrFO2/c1-4-18-14(9(2)3)13(17)8-10-7-11(16)5-6-12(10)15/h5-7,9,14H,4,8H2,1-3H3
InChIKeyPMKZOLOSBWFTDX-UHFFFAOYSA-N
MW317.20 g/mol
LogP3.76
Rot. Bonds6

About 1-(2-bromo-5-fluorophenyl)-3-ethoxy-4-methylpentan-2-one

1-(2-bromo-5-fluorophenyl)-3-ethoxy-4-methylpentan-2-one (PubChem CID 116708626) has the molecular formula C14H18BrFO2 and a molecular weight of 317.20 g/mol. Its IUPAC name is 1-(2-bromo-5-fluorophenyl)-3-ethoxy-4-methylpentan-2-one.

Molecular Properties

Compound Name1-(2-bromo-5-fluorophenyl)-3-ethoxy-4-methylpentan-2-one
PubChem CID116708626
Molecular FormulaC14H18BrFO2
Molecular Weight317.20 g/mol
Exact Mass316.05
IUPAC Name1-(2-bromo-5-fluorophenyl)-3-ethoxy-4-methylpentan-2-one
SMILESCCOC(C(=O)Cc1cc(F)ccc1Br)C(C)C
InChIInChI=1S/C14H18BrFO2/c1-4-18-14(9(2)3)13(17)8-10-7-11(16)5-6-12(10)15/h5-7,9,14H,4,8H2,1-3H3
InChIKeyPMKZOLOSBWFTDX-UHFFFAOYSA-N
XLogP3.76
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 ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromo-4-fluorophenyl)-3-ethoxybutan-2-one
CID 64540053
3-ethoxy-1-(3-fluoro-4-methoxyphenyl)-4-methylpentan-2-one
CID 116708613
1-(2,3-difluorophenyl)-3-ethoxy-4-methylpentan-2-one
CID 116708851
1-(2-bromo-4-fluorophenyl)-3-ethoxypentan-2-one
CID 116707531
3-ethoxy-1-(4-ethylphenyl)-4-methylpentan-2-one
CID 116708620
1-(2,5-difluorophenyl)-2-ethoxy-3-methylbutan-1-one
CID 116708756
(2S)-2-[(2-bromo-5-fluorophenyl)methoxy]propanoic acid
CID 104875993
6-amino-1-(2-bromo-5-fluorophenyl)-3-methylhexan-2-one
CID 116613456
1-(2-chlorophenyl)-3-ethoxy-4-methylpentan-2-one
CID 116708752
1-(2-bromo-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 105090125
tert-butyl 2-(2-bromo-5-fluorophenyl)acetate
CID 176515254
3-(2-bromo-5-fluorophenyl)-1-cyclohexyl-1-methoxypropan-2-one
CID 116750878

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-fluorophenyl)-3-ethoxy-4-methylpentan-2-one?
The IUPAC name of 1-(2-bromo-5-fluorophenyl)-3-ethoxy-4-methylpentan-2-one (CID 116708626) is 1-(2-bromo-5-fluorophenyl)-3-ethoxy-4-methylpentan-2-one.
What is the SMILES notation for 1-(2-bromo-5-fluorophenyl)-3-ethoxy-4-methylpentan-2-one?
The canonical SMILES for 1-(2-bromo-5-fluorophenyl)-3-ethoxy-4-methylpentan-2-one is CCOC(C(=O)Cc1cc(F)ccc1Br)C(C)C.
What is the InChIKey of 1-(2-bromo-5-fluorophenyl)-3-ethoxy-4-methylpentan-2-one?
The InChIKey is PMKZOLOSBWFTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFO2/c1-4-18-14(9(2)3)13(17)8-10-7-11(16)5-6-12(10)15/h5-7,9,14H,4,8H2,1-3H3.
What are the key properties of 1-(2-bromo-5-fluorophenyl)-3-ethoxy-4-methylpentan-2-one?
1-(2-bromo-5-fluorophenyl)-3-ethoxy-4-methylpentan-2-one has a molecular weight of 317.20 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-fluorophenyl)-3-ethoxy-4-methylpentan-2-one is sourced from PubChem (CID 116708626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).