2-(2-bromo-5-fluorophenyl)-1-(4-ethoxyoxan-4-yl)ethanone

C15H18BrFO3 — CID 116748785

IUPAC2-(2-bromo-5-fluorophenyl)-1-(4-ethoxyoxan-4-yl)ethanone
SMILESCCOC1(C(=O)Cc2cc(F)ccc2Br)CCOCC1
InChIInChI=1S/C15H18BrFO3/c1-2-20-15(5-7-19-8-6-15)14(18)10-11-9-12(17)3-4-13(11)16/h3-4,9H,2,5-8,10H2,1H3
InChIKeyZTUHPRIVQHZQIU-UHFFFAOYSA-N
MW345.21 g/mol
LogP3.29
Rot. Bonds5

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

2-(2-bromo-5-fluorophenyl)-1-(4-ethoxyoxan-4-yl)ethanone (PubChem CID 116748785) has the molecular formula C15H18BrFO3 and a molecular weight of 345.21 g/mol. Its IUPAC name is 2-(2-bromo-5-fluorophenyl)-1-(4-ethoxyoxan-4-yl)ethanone.

Molecular Properties

Compound Name2-(2-bromo-5-fluorophenyl)-1-(4-ethoxyoxan-4-yl)ethanone
PubChem CID116748785
Molecular FormulaC15H18BrFO3
Molecular Weight345.21 g/mol
Exact Mass344.04
IUPAC Name2-(2-bromo-5-fluorophenyl)-1-(4-ethoxyoxan-4-yl)ethanone
SMILESCCOC1(C(=O)Cc2cc(F)ccc2Br)CCOCC1
InChIInChI=1S/C15H18BrFO3/c1-2-20-15(5-7-19-8-6-15)14(18)10-11-9-12(17)3-4-13(11)16/h3-4,9H,2,5-8,10H2,1H3
InChIKeyZTUHPRIVQHZQIU-UHFFFAOYSA-N
XLogP3.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.21
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-ethoxycycloheptyl)-2-(4-fluoro-2-methylphenyl)ethanone
CID 114347390
2-(2-chloro-4-fluorophenyl)-1-(1-ethoxycyclohexyl)ethanone
CID 116748475
2-(2-bromophenyl)-1-(1-ethoxycycloheptyl)ethanone
CID 116750764
1-(1-ethoxycyclopentyl)-2-(3-fluorophenyl)ethanone
CID 116747889
N-[[4-[(2-bromo-5-fluorophenyl)methyl]oxan-4-yl]methyl]propan-1-amine
CID 62904854
2-(3-bromo-5-fluorophenyl)-1-(1-ethoxycyclopentyl)ethanone
CID 116747912
2-(5-chlorothiophen-2-yl)-1-(4-ethoxyoxan-4-yl)ethanone
CID 116748987
1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(2-bromo-5-fluorophenyl)ethanone
CID 116604069
1-(4-aminooxan-4-yl)-2-(2,5-difluorophenyl)ethanone
CID 116604564
1-(1-ethoxy-4-methylcyclohexyl)-2-(3-fluorophenyl)ethanone
CID 116749463
2-(2,4-difluorophenyl)-1-(1-ethoxy-3-methylcyclohexyl)ethanone
CID 116749944
1-(2-bromo-5-fluorophenyl)-3-ethoxy-4-methylpentan-2-one
CID 116708626

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-fluorophenyl)-1-(4-ethoxyoxan-4-yl)ethanone?
The IUPAC name of 2-(2-bromo-5-fluorophenyl)-1-(4-ethoxyoxan-4-yl)ethanone (CID 116748785) is 2-(2-bromo-5-fluorophenyl)-1-(4-ethoxyoxan-4-yl)ethanone.
What is the SMILES notation for 2-(2-bromo-5-fluorophenyl)-1-(4-ethoxyoxan-4-yl)ethanone?
The canonical SMILES for 2-(2-bromo-5-fluorophenyl)-1-(4-ethoxyoxan-4-yl)ethanone is CCOC1(C(=O)Cc2cc(F)ccc2Br)CCOCC1.
What is the InChIKey of 2-(2-bromo-5-fluorophenyl)-1-(4-ethoxyoxan-4-yl)ethanone?
The InChIKey is ZTUHPRIVQHZQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFO3/c1-2-20-15(5-7-19-8-6-15)14(18)10-11-9-12(17)3-4-13(11)16/h3-4,9H,2,5-8,10H2,1H3.
What are the key properties of 2-(2-bromo-5-fluorophenyl)-1-(4-ethoxyoxan-4-yl)ethanone?
2-(2-bromo-5-fluorophenyl)-1-(4-ethoxyoxan-4-yl)ethanone has a molecular weight of 345.21 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-fluorophenyl)-1-(4-ethoxyoxan-4-yl)ethanone is sourced from PubChem (CID 116748785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).