(2S)-2-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octane

C21H22F3N — CID 141223568

IUPAC(2S)-2-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octane
SMILESFC(F)(F)c1cccc([C@H](c2ccccc2)[C@@H]2CC3CCN2CC3)c1
InChIInChI=1S/C21H22F3N/c22-21(23,24)18-8-4-7-17(14-18)20(16-5-2-1-3-6-16)19-13-15-9-11-25(19)12-10-15/h1-8,14-15,19-20H,9-13H2/t19-,20-/m0/s1
InChIKeyUWFXWXKLWOVVJB-PMACEKPBSA-N
MW345.41 g/mol
LogP5.32
Rot. Bonds3

About (2S)-2-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octane

(2S)-2-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octane (PubChem CID 141223568) has the molecular formula C21H22F3N and a molecular weight of 345.41 g/mol. Its IUPAC name is (2S)-2-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(2S)-2-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octane
PubChem CID141223568
Molecular FormulaC21H22F3N
Molecular Weight345.41 g/mol
Exact Mass345.17
IUPAC Name(2S)-2-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octane
SMILESFC(F)(F)c1cccc([C@H](c2ccccc2)[C@@H]2CC3CCN2CC3)c1
InChIInChI=1S/C21H22F3N/c22-21(23,24)18-8-4-7-17(14-18)20(16-5-2-1-3-6-16)19-13-15-9-11-25(19)12-10-15/h1-8,14-15,19-20H,9-13H2/t19-,20-/m0/s1
InChIKeyUWFXWXKLWOVVJB-PMACEKPBSA-N
XLogP5.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.41
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-cyclopropyl-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 82085380
N-benzyl-2-[phenyl-[3-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 67825740
[1,4-diazabicyclo[2.2.2]octan-2-yl-[3-(trifluoromethyl)phenyl]methyl]hydrazine
CID 105250081
4-phenoxy-1-[(R)-phenyl-[3-(trifluoromethyl)phenyl]methyl]piperidine
CID 97356612
1-[(R)-bromo(phenyl)methyl]-3-(trifluoromethyl)benzene
CID 124554901
1-[1-adamantyl-[3-(trifluoromethyl)phenyl]methyl]adamantane
CID 10598645
2,2,3,3,3-pentafluoro-1-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 162511327
1-benzhydryl-3-[1-[3-(trifluoromethyl)phenyl]ethoxy]azetidine
CID 22451532
2,2-difluoro-3-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 62396852
(S)-cyclopropyl-[3-(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 112756156
(1S)-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 7023585
2-[(3R)-3-aminopyrrolidin-1-yl]-1-[1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-ol
CID 142686174

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octane?
The IUPAC name of (2S)-2-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octane (CID 141223568) is (2S)-2-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (2S)-2-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (2S)-2-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octane is FC(F)(F)c1cccc([C@H](c2ccccc2)[C@@H]2CC3CCN2CC3)c1.
What is the InChIKey of (2S)-2-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octane?
The InChIKey is UWFXWXKLWOVVJB-PMACEKPBSA-N. The full InChI is InChI=1S/C21H22F3N/c22-21(23,24)18-8-4-7-17(14-18)20(16-5-2-1-3-6-16)19-13-15-9-11-25(19)12-10-15/h1-8,14-15,19-20H,9-13H2/t19-,20-/m0/s1.
What are the key properties of (2S)-2-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octane?
(2S)-2-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octane has a molecular weight of 345.41 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(S)-phenyl-[3-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 141223568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).