2-benzhydryl-3-[(2-fluorophenyl)methoxy]-1-azabicyclo[2.2.2]octane

C27H28FNO — CID 19797414

IUPAC2-benzhydryl-3-[(2-fluorophenyl)methoxy]-1-azabicyclo[2.2.2]octane
SMILESFc1ccccc1COC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H28FNO/c28-24-14-8-7-13-23(24)19-30-27-22-15-17-29(18-16-22)26(27)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,22,25-27H,15-19H2
InChIKeyCWSRCSCGTHQTFM-UHFFFAOYSA-N
MW401.53 g/mol
LogP5.64
Rot. Bonds6

About 2-benzhydryl-3-[(2-fluorophenyl)methoxy]-1-azabicyclo[2.2.2]octane

2-benzhydryl-3-[(2-fluorophenyl)methoxy]-1-azabicyclo[2.2.2]octane (PubChem CID 19797414) has the molecular formula C27H28FNO and a molecular weight of 401.53 g/mol. Its IUPAC name is 2-benzhydryl-3-[(2-fluorophenyl)methoxy]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name2-benzhydryl-3-[(2-fluorophenyl)methoxy]-1-azabicyclo[2.2.2]octane
PubChem CID19797414
Molecular FormulaC27H28FNO
Molecular Weight401.53 g/mol
Exact Mass401.22
IUPAC Name2-benzhydryl-3-[(2-fluorophenyl)methoxy]-1-azabicyclo[2.2.2]octane
SMILESFc1ccccc1COC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H28FNO/c28-24-14-8-7-13-23(24)19-30-27-22-15-17-29(18-16-22)26(27)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,22,25-27H,15-19H2
InChIKeyCWSRCSCGTHQTFM-UHFFFAOYSA-N
XLogP5.64
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.53
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Umeclidinium bromide
CID 11519069
Umeclidinium
CID 11519070
Vanoxerine
CID 3455
1-(2-(Diphenylmethoxy)ethyl)-4-(3-phenylpropyl)piperazine
CID 3456
2-Benzhydryl-3-(3,5-bis-trifluoromethyl-benzyloxy)-1-aza-bicyclo[2.2.2]octane
CID 9892852
2-Benzhydryl-3-(3,5-dimethyl-benzyloxy)-1-aza-bicyclo[2.2.2]octane
CID 10341570
(2R,3S)-2-Benzhydryl-3-(3,5-bis-trifluoromethyl-benzyloxy)-1-aza-bicyclo[2.2.2]octane
CID 10553959
1-(2-{[(4-Fluorophenyl)methyl]oxy}ethyl)-4-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octane Bromide
CID 11519317
1-(2-{[(3-Fluorophenyl)methyl]oxy}ethyl)-4-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octane Bromide
CID 11533794
4-[Bis(4-fluorophenyl)(hydroxy)methyl]-1-{2-[(phenylmethyl)oxy]ethyl}-1-azoniabicyclo[2.2.2]octane bromide
CID 11592004
4-[Bis(3-fluorophenyl)(hydroxy)methyl]-1-{2-[(phenylmethyl)oxy]ethyl}-1-azoniabicyclo[2.2.2]octane bromide
CID 11642406
Vanoxerine dihydrochloride
CID 104920

Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-3-[(2-fluorophenyl)methoxy]-1-azabicyclo[2.2.2]octane?
The IUPAC name of 2-benzhydryl-3-[(2-fluorophenyl)methoxy]-1-azabicyclo[2.2.2]octane (CID 19797414) is 2-benzhydryl-3-[(2-fluorophenyl)methoxy]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 2-benzhydryl-3-[(2-fluorophenyl)methoxy]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 2-benzhydryl-3-[(2-fluorophenyl)methoxy]-1-azabicyclo[2.2.2]octane is Fc1ccccc1COC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-benzhydryl-3-[(2-fluorophenyl)methoxy]-1-azabicyclo[2.2.2]octane?
The InChIKey is CWSRCSCGTHQTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FNO/c28-24-14-8-7-13-23(24)19-30-27-22-15-17-29(18-16-22)26(27)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,22,25-27H,15-19H2.
What are the key properties of 2-benzhydryl-3-[(2-fluorophenyl)methoxy]-1-azabicyclo[2.2.2]octane?
2-benzhydryl-3-[(2-fluorophenyl)methoxy]-1-azabicyclo[2.2.2]octane has a molecular weight of 401.53 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-3-[(2-fluorophenyl)methoxy]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 19797414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).