N-(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)-1-(3-fluorophenyl)methanimine

C27H27FN2 — CID 19811770

IUPACN-(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)-1-(3-fluorophenyl)methanimine
SMILESFc1cccc(/C=N/C2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C27H27FN2/c28-24-13-7-8-20(18-24)19-29-26-23-14-16-30(17-15-23)27(26)25(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-13,18-19,23,25-27H,14-17H2/b29-19+
InChIKeyBDPPBXWGSSTDBB-VUTHCHCSSA-N
MW398.53 g/mol
LogP5.54
Rot. Bonds5

About N-(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)-1-(3-fluorophenyl)methanimine

N-(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)-1-(3-fluorophenyl)methanimine (PubChem CID 19811770) has the molecular formula C27H27FN2 and a molecular weight of 398.53 g/mol. Its IUPAC name is N-(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)-1-(3-fluorophenyl)methanimine.

Molecular Properties

Compound NameN-(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)-1-(3-fluorophenyl)methanimine
PubChem CID19811770
Molecular FormulaC27H27FN2
Molecular Weight398.53 g/mol
Exact Mass398.22
IUPAC NameN-(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)-1-(3-fluorophenyl)methanimine
SMILESFc1cccc(/C=N/C2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C27H27FN2/c28-24-13-7-8-20(18-24)19-29-26-23-14-16-30(17-15-23)27(26)25(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-13,18-19,23,25-27H,14-17H2/b29-19+
InChIKeyBDPPBXWGSSTDBB-VUTHCHCSSA-N
XLogP5.54
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.53
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methoxyphenyl)methanimine
CID 67825543
2-[[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]iminomethyl]benzoic acid
CID 67825710
N-[(2S,3R)-2-[bis(4-bromophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]-1-(2-methoxyphenyl)methanimine
CID 67918703
(3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-amine
CID 67790073
2-benzhydryl-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 18921965
(2R)-2-benzhydryl-N-benzyl-1-azabicyclo[2.2.2]octan-3-amine
CID 174907916
(2R,3R)-2-benzhydryl-N-cyclopentyl-N-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 54495837
(2S,3S)-2-benzhydryl-3-[(3,5-diazidophenyl)methoxy]-1-azabicyclo[2.2.2]octane
CID 10253941
N-[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]benzenesulfonamide
CID 10812646
2-benzhydryl-N-[(2,5-difluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-imine
CID 19811860
2-[(3-fluorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-ol
CID 2996153
2-benzhydryl-3-phenylmethoxy-1-azabicyclo[2.2.2]octane;oxalic acid
CID 19797464

Frequently Asked Questions

What is the IUPAC name of N-(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)-1-(3-fluorophenyl)methanimine?
The IUPAC name of N-(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)-1-(3-fluorophenyl)methanimine (CID 19811770) is N-(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)-1-(3-fluorophenyl)methanimine.
What is the SMILES notation for N-(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)-1-(3-fluorophenyl)methanimine?
The canonical SMILES for N-(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)-1-(3-fluorophenyl)methanimine is Fc1cccc(/C=N/C2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of N-(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)-1-(3-fluorophenyl)methanimine?
The InChIKey is BDPPBXWGSSTDBB-VUTHCHCSSA-N. The full InChI is InChI=1S/C27H27FN2/c28-24-13-7-8-20(18-24)19-29-26-23-14-16-30(17-15-23)27(26)25(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-13,18-19,23,25-27H,14-17H2/b29-19+.
What are the key properties of N-(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)-1-(3-fluorophenyl)methanimine?
N-(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)-1-(3-fluorophenyl)methanimine has a molecular weight of 398.53 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)-1-(3-fluorophenyl)methanimine is sourced from PubChem (CID 19811770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).