(2R,3R)-2-benzhydryl-N-(2-fluorophenyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine

C27H29FN2 — CID 54043866

IUPAC(2R,3R)-2-benzhydryl-N-(2-fluorophenyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine
SMILESCN(c1ccccc1F)[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29FN2/c1-29(24-15-9-8-14-23(24)28)26-22-16-18-30(19-17-22)27(26)25(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-15,22,25-27H,16-19H2,1H3/t26-,27-/m1/s1
InChIKeyLOFCQSBCZJUOOB-KAYWLYCHSA-N
MW400.54 g/mol
LogP5.56
Rot. Bonds5

About (2R,3R)-2-benzhydryl-N-(2-fluorophenyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine

(2R,3R)-2-benzhydryl-N-(2-fluorophenyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 54043866) has the molecular formula C27H29FN2 and a molecular weight of 400.54 g/mol. Its IUPAC name is (2R,3R)-2-benzhydryl-N-(2-fluorophenyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name(2R,3R)-2-benzhydryl-N-(2-fluorophenyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID54043866
Molecular FormulaC27H29FN2
Molecular Weight400.54 g/mol
Exact Mass400.23
IUPAC Name(2R,3R)-2-benzhydryl-N-(2-fluorophenyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine
SMILESCN(c1ccccc1F)[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29FN2/c1-29(24-15-9-8-14-23(24)28)26-22-16-18-30(19-17-22)27(26)25(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-15,22,25-27H,16-19H2,1H3/t26-,27-/m1/s1
InChIKeyLOFCQSBCZJUOOB-KAYWLYCHSA-N
XLogP5.56
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.54
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-benzhydryl-N-(2-fluorophenyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of (2R,3R)-2-benzhydryl-N-(2-fluorophenyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine (CID 54043866) is (2R,3R)-2-benzhydryl-N-(2-fluorophenyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for (2R,3R)-2-benzhydryl-N-(2-fluorophenyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for (2R,3R)-2-benzhydryl-N-(2-fluorophenyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine is CN(c1ccccc1F)[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2R,3R)-2-benzhydryl-N-(2-fluorophenyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is LOFCQSBCZJUOOB-KAYWLYCHSA-N. The full InChI is InChI=1S/C27H29FN2/c1-29(24-15-9-8-14-23(24)28)26-22-16-18-30(19-17-22)27(26)25(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-15,22,25-27H,16-19H2,1H3/t26-,27-/m1/s1.
What are the key properties of (2R,3R)-2-benzhydryl-N-(2-fluorophenyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine?
(2R,3R)-2-benzhydryl-N-(2-fluorophenyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 400.54 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-benzhydryl-N-(2-fluorophenyl)-N-methyl-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 54043866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).