2-(3-bromo-5-fluorophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanol

C14H18BrFN2O — CID 79969596

IUPAC2-(3-bromo-5-fluorophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanol
SMILESOC(Cc1cc(F)cc(Br)c1)C1CN2CCN1CC2
InChIInChI=1S/C14H18BrFN2O/c15-11-5-10(6-12(16)8-11)7-14(19)13-9-17-1-3-18(13)4-2-17/h5-6,8,13-14,19H,1-4,7,9H2
InChIKeyBDRZHVUAQGRCRW-UHFFFAOYSA-N
MW329.21 g/mol
LogP1.49
Rot. Bonds3

About 2-(3-bromo-5-fluorophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanol

2-(3-bromo-5-fluorophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanol (PubChem CID 79969596) has the molecular formula C14H18BrFN2O and a molecular weight of 329.21 g/mol. Its IUPAC name is 2-(3-bromo-5-fluorophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanol.

Molecular Properties

Compound Name2-(3-bromo-5-fluorophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanol
PubChem CID79969596
Molecular FormulaC14H18BrFN2O
Molecular Weight329.21 g/mol
Exact Mass328.06
IUPAC Name2-(3-bromo-5-fluorophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanol
SMILESOC(Cc1cc(F)cc(Br)c1)C1CN2CCN1CC2
InChIInChI=1S/C14H18BrFN2O/c15-11-5-10(6-12(16)8-11)7-14(19)13-9-17-1-3-18(13)4-2-17/h5-6,8,13-14,19H,1-4,7,9H2
InChIKeyBDRZHVUAQGRCRW-UHFFFAOYSA-N
XLogP1.49
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.21
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanol
CID 79968652
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2,4-difluorophenyl)ethanol
CID 79968890
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(5-fluoro-2-methylphenyl)ethanol
CID 105373530
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(3-bromo-5-fluorophenyl)ethanol
CID 79702170
1-(3-bromo-5-fluorophenyl)-3-(4-fluorophenyl)propan-2-ol
CID 79701664
2-(3-bromo-5-fluorophenyl)-1-(3,5-difluorophenyl)ethanol
CID 79703067
1-(4-bromo-2,6-difluorophenyl)-2-(3-bromo-5-fluorophenyl)ethanol
CID 115822678
2-(3-bromo-5-fluorophenyl)-1-(1,1-dioxothian-2-yl)ethanol
CID 115822685
2-(3-bromo-5-fluorophenyl)-1-(2,4,5-trimethyloxolan-3-yl)ethanol
CID 115822702
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2,5-dimethylphenyl)ethanol
CID 79969739
1-(3-bromo-5-fluorophenyl)-3-cyclopropylbutan-2-ol
CID 115822808
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(4-fluorophenyl)ethanamine
CID 79968785

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-fluorophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanol?
The IUPAC name of 2-(3-bromo-5-fluorophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanol (CID 79969596) is 2-(3-bromo-5-fluorophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanol.
What is the SMILES notation for 2-(3-bromo-5-fluorophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanol?
The canonical SMILES for 2-(3-bromo-5-fluorophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanol is OC(Cc1cc(F)cc(Br)c1)C1CN2CCN1CC2.
What is the InChIKey of 2-(3-bromo-5-fluorophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanol?
The InChIKey is BDRZHVUAQGRCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2O/c15-11-5-10(6-12(16)8-11)7-14(19)13-9-17-1-3-18(13)4-2-17/h5-6,8,13-14,19H,1-4,7,9H2.
What are the key properties of 2-(3-bromo-5-fluorophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanol?
2-(3-bromo-5-fluorophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanol has a molecular weight of 329.21 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-fluorophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanol is sourced from PubChem (CID 79969596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).