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

C13H14BrFO2 — CID 54971563

IUPAC1-(3-bromo-4-fluorophenyl)-3-(oxolan-2-yl)propan-2-one
SMILESO=C(Cc1ccc(F)c(Br)c1)CC1CCCO1
InChIInChI=1S/C13H14BrFO2/c14-12-7-9(3-4-13(12)15)6-10(16)8-11-2-1-5-17-11/h3-4,7,11H,1-2,5-6,8H2
InChIKeyUDUANPCQULZXHB-UHFFFAOYSA-N
MW301.15 g/mol
LogP3.27
Rot. Bonds4

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

1-(3-bromo-4-fluorophenyl)-3-(oxolan-2-yl)propan-2-one (PubChem CID 54971563) has the molecular formula C13H14BrFO2 and a molecular weight of 301.15 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-3-(oxolan-2-yl)propan-2-one.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-3-(oxolan-2-yl)propan-2-one
PubChem CID54971563
Molecular FormulaC13H14BrFO2
Molecular Weight301.15 g/mol
Exact Mass300.02
IUPAC Name1-(3-bromo-4-fluorophenyl)-3-(oxolan-2-yl)propan-2-one
SMILESO=C(Cc1ccc(F)c(Br)c1)CC1CCCO1
InChIInChI=1S/C13H14BrFO2/c14-12-7-9(3-4-13(12)15)6-10(16)8-11-2-1-5-17-11/h3-4,7,11H,1-2,5-6,8H2
InChIKeyUDUANPCQULZXHB-UHFFFAOYSA-N
XLogP3.27
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 ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-4-fluorophenyl)-3-(1,3-dioxolan-2-yl)propan-2-one
CID 103543625
1-(3-chloro-4-fluorophenyl)-3-(oxan-2-yl)propan-2-one
CID 103039496
1-(3-bromo-4-fluorophenyl)-3-(thian-4-yl)propan-2-one
CID 105083961
1-(oxolan-2-yl)-3-pyridin-4-ylpropan-2-one
CID 62622674
1-(3-bromo-4-methoxyphenyl)-4-(oxolan-2-yl)butan-2-one
CID 114964693
N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-[(2S)-oxolan-2-yl]acetamide
CID 95628532
2-(3-bromo-4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetamide
CID 54892069
1-(3-bromo-4-fluorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-2-amine
CID 115818461
N-[(4-bromo-2-fluorophenyl)methyl]-2-[(2R)-oxolan-2-yl]acetamide
CID 95620382
1-(2-chloro-4-fluorophenyl)-3-(oxan-2-yl)propan-2-one
CID 113391239
1-[2-(aminomethyl)phenyl]-3-(oxolan-2-yl)propan-2-one
CID 174883544
2-(3-bromo-4-fluorophenyl)-1-(5-methyloxolan-3-yl)ethanone
CID 114964753

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-3-(oxolan-2-yl)propan-2-one?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-3-(oxolan-2-yl)propan-2-one (CID 54971563) is 1-(3-bromo-4-fluorophenyl)-3-(oxolan-2-yl)propan-2-one.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-3-(oxolan-2-yl)propan-2-one?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-3-(oxolan-2-yl)propan-2-one is O=C(Cc1ccc(F)c(Br)c1)CC1CCCO1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-3-(oxolan-2-yl)propan-2-one?
The InChIKey is UDUANPCQULZXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFO2/c14-12-7-9(3-4-13(12)15)6-10(16)8-11-2-1-5-17-11/h3-4,7,11H,1-2,5-6,8H2.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-3-(oxolan-2-yl)propan-2-one?
1-(3-bromo-4-fluorophenyl)-3-(oxolan-2-yl)propan-2-one has a molecular weight of 301.15 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-3-(oxolan-2-yl)propan-2-one is sourced from PubChem (CID 54971563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).