1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-(oxolan-2-yl)ethanol

C13H16BrFO3 — CID 103396051

IUPAC1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-(oxolan-2-yl)ethanol
SMILESCOc1cc(F)c(Br)cc1C(O)CC1CCCO1
InChIInChI=1S/C13H16BrFO3/c1-17-13-7-11(15)10(14)6-9(13)12(16)5-8-3-2-4-18-8/h6-8,12,16H,2-5H2,1H3
InChIKeyFTTORKWOHFCKTD-UHFFFAOYSA-N
MW319.17 g/mol
LogP3.20
Rot. Bonds4

About 1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-(oxolan-2-yl)ethanol

1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-(oxolan-2-yl)ethanol (PubChem CID 103396051) has the molecular formula C13H16BrFO3 and a molecular weight of 319.17 g/mol. Its IUPAC name is 1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-(oxolan-2-yl)ethanol.

Molecular Properties

Compound Name1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-(oxolan-2-yl)ethanol
PubChem CID103396051
Molecular FormulaC13H16BrFO3
Molecular Weight319.17 g/mol
Exact Mass318.03
IUPAC Name1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-(oxolan-2-yl)ethanol
SMILESCOc1cc(F)c(Br)cc1C(O)CC1CCCO1
InChIInChI=1S/C13H16BrFO3/c1-17-13-7-11(15)10(14)6-9(13)12(16)5-8-3-2-4-18-8/h6-8,12,16H,2-5H2,1H3
InChIKeyFTTORKWOHFCKTD-UHFFFAOYSA-N
XLogP3.20
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.17
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-4-fluoro-2-methoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 103394522
1-(5-bromo-4-fluoro-2-methoxyphenyl)-3-(oxan-2-yl)propan-1-amine
CID 103394442
1-(5-bromo-2-fluorophenyl)-2-(oxolan-2-yl)ethanol
CID 65148287
1-(5-bromo-2-ethoxyphenyl)-2-(oxolan-2-yl)ethanol
CID 65157940
2-[2-bromo-2-(2-fluoro-4-methoxyphenyl)ethyl]oxolane
CID 65158223
1-(3,4-dimethoxyphenyl)-2-(oxolan-2-yl)ethanol
CID 62606269
1-(5-fluoro-2-methylphenyl)-2-(oxolan-2-yl)ethanol
CID 62608272
1-(4-bromo-2,5-difluorophenyl)-2-(oxolan-2-yl)ethanamine
CID 65156453
1-(2-bromo-5-methoxyphenyl)-4-(oxolan-2-yl)butan-1-ol
CID 105104739
1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-cyclopropylethanamine
CID 103394387
1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-(4-bromophenyl)ethanol
CID 103395965
4-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]oxane
CID 103396456

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-(oxolan-2-yl)ethanol?
The IUPAC name of 1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-(oxolan-2-yl)ethanol (CID 103396051) is 1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-(oxolan-2-yl)ethanol.
What is the SMILES notation for 1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-(oxolan-2-yl)ethanol?
The canonical SMILES for 1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-(oxolan-2-yl)ethanol is COc1cc(F)c(Br)cc1C(O)CC1CCCO1.
What is the InChIKey of 1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-(oxolan-2-yl)ethanol?
The InChIKey is FTTORKWOHFCKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO3/c1-17-13-7-11(15)10(14)6-9(13)12(16)5-8-3-2-4-18-8/h6-8,12,16H,2-5H2,1H3.
What are the key properties of 1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-(oxolan-2-yl)ethanol?
1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-(oxolan-2-yl)ethanol has a molecular weight of 319.17 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-(oxolan-2-yl)ethanol is sourced from PubChem (CID 103396051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).