N-benzyl-2-[phenyl-[3-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine

C28H29F3N2 — CID 67825740

IUPACN-benzyl-2-[phenyl-[3-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESFC(F)(F)c1cccc(C(c2ccccc2)C2C(NCc3ccccc3)C3CCN2CC3)c1
InChIInChI=1S/C28H29F3N2/c29-28(30,31)24-13-7-12-23(18-24)25(21-10-5-2-6-11-21)27-26(22-14-16-33(27)17-15-22)32-19-20-8-3-1-4-9-20/h1-13,18,22,25-27,32H,14-17,19H2
InChIKeyNTBXMTLHDIVCBS-UHFFFAOYSA-N
MW450.55 g/mol
LogP6.09
Rot. Bonds6

About N-benzyl-2-[phenyl-[3-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine

N-benzyl-2-[phenyl-[3-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 67825740) has the molecular formula C28H29F3N2 and a molecular weight of 450.55 g/mol. Its IUPAC name is N-benzyl-2-[phenyl-[3-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-benzyl-2-[phenyl-[3-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID67825740
Molecular FormulaC28H29F3N2
Molecular Weight450.55 g/mol
Exact Mass450.23
IUPAC NameN-benzyl-2-[phenyl-[3-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESFC(F)(F)c1cccc(C(c2ccccc2)C2C(NCc3ccccc3)C3CCN2CC3)c1
InChIInChI=1S/C28H29F3N2/c29-28(30,31)24-13-7-12-23(18-24)25(21-10-5-2-6-11-21)27-26(22-14-16-33(27)17-15-22)32-19-20-8-3-1-4-9-20/h1-13,18,22,25-27,32H,14-17,19H2
InChIKeyNTBXMTLHDIVCBS-UHFFFAOYSA-N
XLogP6.09
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.55
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-benzhydryl-N-(pyridin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 19811759
(2R,3R)-N-benzyl-2-[(R)-(2,4-difluorophenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 67825521
N-benzyl-2-(2-methyl-1-phenylpropyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 57230995
methyl 4-[(S)-[(2R,3R)-3-(benzylamino)-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethyl]benzoate
CID 67825948
2-benzhydryl-N-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.1]heptan-3-amine
CID 57067397
2-[[[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]pyridin-3-ol
CID 67825542
2-benzhydryl-N-[(4-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 10183580
(2S)-2-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octane
CID 141223568
2-benzhydryl-N-(quinolin-8-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride
CID 19811798
(3R)-2-benzhydryl-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 59045714
(2S,3R)-2-benzhydryl-N-[(2-ethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;hydrate
CID 67825610
(2R,3S)-2-benzhydryl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 139640163

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[phenyl-[3-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-benzyl-2-[phenyl-[3-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 67825740) is N-benzyl-2-[phenyl-[3-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-benzyl-2-[phenyl-[3-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-benzyl-2-[phenyl-[3-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine is FC(F)(F)c1cccc(C(c2ccccc2)C2C(NCc3ccccc3)C3CCN2CC3)c1.
What is the InChIKey of N-benzyl-2-[phenyl-[3-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is NTBXMTLHDIVCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N2/c29-28(30,31)24-13-7-12-23(18-24)25(21-10-5-2-6-11-21)27-26(22-14-16-33(27)17-15-22)32-19-20-8-3-1-4-9-20/h1-13,18,22,25-27,32H,14-17,19H2.
What are the key properties of N-benzyl-2-[phenyl-[3-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine?
N-benzyl-2-[phenyl-[3-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 450.55 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[phenyl-[3-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 67825740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).