1-(4-bromo-3-fluorophenyl)-3-(oxolan-2-yl)propan-1-one

C13H14BrFO2 — CID 114976963

IUPAC1-(4-bromo-3-fluorophenyl)-3-(oxolan-2-yl)propan-1-one
SMILESO=C(CCC1CCCO1)c1ccc(Br)c(F)c1
InChIInChI=1S/C13H14BrFO2/c14-11-5-3-9(8-12(11)15)13(16)6-4-10-2-1-7-17-10/h3,5,8,10H,1-2,4,6-7H2
InChIKeyWOGJGWDCVIDROA-UHFFFAOYSA-N
MW301.15 g/mol
LogP3.73
Rot. Bonds4

About 1-(4-bromo-3-fluorophenyl)-3-(oxolan-2-yl)propan-1-one

1-(4-bromo-3-fluorophenyl)-3-(oxolan-2-yl)propan-1-one (PubChem CID 114976963) has the molecular formula C13H14BrFO2 and a molecular weight of 301.15 g/mol. Its IUPAC name is 1-(4-bromo-3-fluorophenyl)-3-(oxolan-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-bromo-3-fluorophenyl)-3-(oxolan-2-yl)propan-1-one
PubChem CID114976963
Molecular FormulaC13H14BrFO2
Molecular Weight301.15 g/mol
Exact Mass300.02
IUPAC Name1-(4-bromo-3-fluorophenyl)-3-(oxolan-2-yl)propan-1-one
SMILESO=C(CCC1CCCO1)c1ccc(Br)c(F)c1
InChIInChI=1S/C13H14BrFO2/c14-11-5-3-9(8-12(11)15)13(16)6-4-10-2-1-7-17-10/h3,5,8,10H,1-2,4,6-7H2
InChIKeyWOGJGWDCVIDROA-UHFFFAOYSA-N
XLogP3.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.15
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-3-fluorophenyl)-3-cyclopropylpropan-1-one
CID 114978332
1-(3,4-dichlorophenyl)-3-(oxolan-2-yl)propan-1-one
CID 65155022
1-(2-bromo-5-methylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 114976829
1-(3-amino-4-methylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 116550972
1-(3-methylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 65167153
4-bromo-1-(4-bromo-3-fluorophenyl)butan-1-one
CID 146010839
1-(2,6-difluorophenyl)-3-(oxan-2-yl)propan-1-one
CID 114972950
1-(2,3-dihydro-1H-inden-5-yl)-3-(oxan-2-yl)propan-1-one
CID 63953931
3-(oxolan-2-yl)-1-(2,4,5-trimethylphenyl)propan-1-one
CID 114975824
1-(2,3-difluoro-4-methylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 107515192
1-(3-bromo-5-methylthiophen-2-yl)-3-(oxolan-2-yl)propan-1-one
CID 65279852
1-(2-fluoro-4-methoxyphenyl)-3-(oxolan-2-yl)propan-1-one
CID 65154683

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluorophenyl)-3-(oxolan-2-yl)propan-1-one?
The IUPAC name of 1-(4-bromo-3-fluorophenyl)-3-(oxolan-2-yl)propan-1-one (CID 114976963) is 1-(4-bromo-3-fluorophenyl)-3-(oxolan-2-yl)propan-1-one.
What is the SMILES notation for 1-(4-bromo-3-fluorophenyl)-3-(oxolan-2-yl)propan-1-one?
The canonical SMILES for 1-(4-bromo-3-fluorophenyl)-3-(oxolan-2-yl)propan-1-one is O=C(CCC1CCCO1)c1ccc(Br)c(F)c1.
What is the InChIKey of 1-(4-bromo-3-fluorophenyl)-3-(oxolan-2-yl)propan-1-one?
The InChIKey is WOGJGWDCVIDROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFO2/c14-11-5-3-9(8-12(11)15)13(16)6-4-10-2-1-7-17-10/h3,5,8,10H,1-2,4,6-7H2.
What are the key properties of 1-(4-bromo-3-fluorophenyl)-3-(oxolan-2-yl)propan-1-one?
1-(4-bromo-3-fluorophenyl)-3-(oxolan-2-yl)propan-1-one has a molecular weight of 301.15 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-fluorophenyl)-3-(oxolan-2-yl)propan-1-one is sourced from PubChem (CID 114976963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).