1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(5-fluoro-2-methylphenyl)ethanol

C15H21FN2O — CID 105373530

IUPAC1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(5-fluoro-2-methylphenyl)ethanol
SMILESCc1ccc(F)cc1CC(O)C1CN2CCN1CC2
InChIInChI=1S/C15H21FN2O/c1-11-2-3-13(16)8-12(11)9-15(19)14-10-17-4-6-18(14)7-5-17/h2-3,8,14-15,19H,4-7,9-10H2,1H3
InChIKeyIDKCGUASMOILAZ-UHFFFAOYSA-N
MW264.34 g/mol
LogP1.04
Rot. Bonds3

About 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(5-fluoro-2-methylphenyl)ethanol

1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(5-fluoro-2-methylphenyl)ethanol (PubChem CID 105373530) has the molecular formula C15H21FN2O and a molecular weight of 264.34 g/mol. Its IUPAC name is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(5-fluoro-2-methylphenyl)ethanol.

Molecular Properties

Compound Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(5-fluoro-2-methylphenyl)ethanol
PubChem CID105373530
Molecular FormulaC15H21FN2O
Molecular Weight264.34 g/mol
Exact Mass264.16
IUPAC Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(5-fluoro-2-methylphenyl)ethanol
SMILESCc1ccc(F)cc1CC(O)C1CN2CCN1CC2
InChIInChI=1S/C15H21FN2O/c1-11-2-3-13(16)8-12(11)9-15(19)14-10-17-4-6-18(14)7-5-17/h2-3,8,14-15,19H,4-7,9-10H2,1H3
InChIKeyIDKCGUASMOILAZ-UHFFFAOYSA-N
XLogP1.04
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2,5-dimethylphenyl)ethanol
CID 79969739
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-(2,4-dichlorophenyl)ethanol
CID 79968525
2-(3-bromo-5-fluorophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanol
CID 79969596
2-(2-bromo-5-fluorophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylethanamine
CID 79974245
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(5-fluoro-2-methylphenyl)ethanol
CID 105373456
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1-(4-fluoro-2-methylphenyl)-N-methylmethanamine
CID 79973661
2-(4-bromophenyl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanol
CID 79968652
1,4-diazabicyclo[2.2.2]octan-2-yl-(2,4,5-trimethylphenyl)methanol
CID 79968771
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(4-fluorophenyl)ethanamine
CID 79968785
2-(5-fluoro-2-methylphenyl)-1-(1,4-oxathian-2-yl)ethanol
CID 105373529
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethyl-2-(2-methylphenyl)ethanamine
CID 79974773

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(5-fluoro-2-methylphenyl)ethanol?
The IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(5-fluoro-2-methylphenyl)ethanol (CID 105373530) is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(5-fluoro-2-methylphenyl)ethanol.
What is the SMILES notation for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(5-fluoro-2-methylphenyl)ethanol?
The canonical SMILES for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(5-fluoro-2-methylphenyl)ethanol is Cc1ccc(F)cc1CC(O)C1CN2CCN1CC2.
What is the InChIKey of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(5-fluoro-2-methylphenyl)ethanol?
The InChIKey is IDKCGUASMOILAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O/c1-11-2-3-13(16)8-12(11)9-15(19)14-10-17-4-6-18(14)7-5-17/h2-3,8,14-15,19H,4-7,9-10H2,1H3.
What are the key properties of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(5-fluoro-2-methylphenyl)ethanol?
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(5-fluoro-2-methylphenyl)ethanol has a molecular weight of 264.34 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(5-fluoro-2-methylphenyl)ethanol is sourced from PubChem (CID 105373530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).