2-(3-bromo-4-fluorophenyl)-1-(5-methyloxolan-3-yl)ethanone

C13H14BrFO2 — CID 114964753

IUPAC2-(3-bromo-4-fluorophenyl)-1-(5-methyloxolan-3-yl)ethanone
SMILESCC1CC(C(=O)Cc2ccc(F)c(Br)c2)CO1
InChIInChI=1S/C13H14BrFO2/c1-8-4-10(7-17-8)13(16)6-9-2-3-12(15)11(14)5-9/h2-3,5,8,10H,4,6-7H2,1H3
InChIKeyMJWIFAZRXIVYTI-UHFFFAOYSA-N
MW301.16 g/mol
LogP3.12
Rot. Bonds3

About 2-(3-bromo-4-fluorophenyl)-1-(5-methyloxolan-3-yl)ethanone

2-(3-bromo-4-fluorophenyl)-1-(5-methyloxolan-3-yl)ethanone (PubChem CID 114964753) has the molecular formula C13H14BrFO2 and a molecular weight of 301.16 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-1-(5-methyloxolan-3-yl)ethanone.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-1-(5-methyloxolan-3-yl)ethanone
PubChem CID114964753
Molecular FormulaC13H14BrFO2
Molecular Weight301.16 g/mol
Exact Mass300.02
IUPAC Name2-(3-bromo-4-fluorophenyl)-1-(5-methyloxolan-3-yl)ethanone
SMILESCC1CC(C(=O)Cc2ccc(F)c(Br)c2)CO1
InChIInChI=1S/C13H14BrFO2/c1-8-4-10(7-17-8)13(16)6-9-2-3-12(15)11(14)5-9/h2-3,5,8,10H,4,6-7H2,1H3
InChIKeyMJWIFAZRXIVYTI-UHFFFAOYSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.16
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-aminocyclopentyl)-2-(3-bromo-4-fluorophenyl)ethanone
CID 116587183
2-(3-bromo-4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone
CID 113299254
2-(2-chloro-4-fluorophenyl)-1-(5-methyloxolan-3-yl)ethanone
CID 114967227
2-(furan-3-yl)-1-(5-methyloxolan-3-yl)ethanone
CID 115795793
1-(3-bromo-4-fluorophenyl)-3-(1,3-dioxolan-2-yl)propan-2-one
CID 103543625
2-(3-bromo-4-fluorophenyl)-1-(5-methyloxolan-3-yl)ethanamine
CID 115819109
2-(2-chlorophenyl)-1-(5-methyloxolan-3-yl)ethanone
CID 114825779
2-(3-bromo-4-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone
CID 115385935
1-(3-bromo-4-fluorophenyl)but-3-en-2-one
CID 103453521
(3,4-difluorophenyl)-(5-methyloxolan-3-yl)methanone
CID 114824695
1-(3-bromo-4-fluorophenyl)-3-(oxolan-2-yl)propan-2-one
CID 54971563
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(5-methyloxolan-3-yl)ethanone
CID 114982061

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-1-(5-methyloxolan-3-yl)ethanone?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-1-(5-methyloxolan-3-yl)ethanone (CID 114964753) is 2-(3-bromo-4-fluorophenyl)-1-(5-methyloxolan-3-yl)ethanone.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-1-(5-methyloxolan-3-yl)ethanone?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-1-(5-methyloxolan-3-yl)ethanone is CC1CC(C(=O)Cc2ccc(F)c(Br)c2)CO1.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-1-(5-methyloxolan-3-yl)ethanone?
The InChIKey is MJWIFAZRXIVYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFO2/c1-8-4-10(7-17-8)13(16)6-9-2-3-12(15)11(14)5-9/h2-3,5,8,10H,4,6-7H2,1H3.
What are the key properties of 2-(3-bromo-4-fluorophenyl)-1-(5-methyloxolan-3-yl)ethanone?
2-(3-bromo-4-fluorophenyl)-1-(5-methyloxolan-3-yl)ethanone has a molecular weight of 301.16 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)-1-(5-methyloxolan-3-yl)ethanone is sourced from PubChem (CID 114964753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).