(1R,5S)-6-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane

C16H21F3N2O — CID 77080098

IUPAC(1R,5S)-6-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane
SMILESCN1C[C@@H]2CC[C@H]1CN(Cc1ccccc1OC(F)(F)F)C2
InChIInChI=1S/C16H21F3N2O/c1-20-8-12-6-7-14(20)11-21(9-12)10-13-4-2-3-5-15(13)22-16(17,18)19/h2-5,12,14H,6-11H2,1H3/t12-,14-/m0/s1
InChIKeyFDIMXWAAYUIAMR-JSGCOSHPSA-N
MW314.35 g/mol
LogP3.11
Rot. Bonds3

About (1R,5S)-6-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane

(1R,5S)-6-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 77080098) has the molecular formula C16H21F3N2O and a molecular weight of 314.35 g/mol. Its IUPAC name is (1R,5S)-6-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1R,5S)-6-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane
PubChem CID77080098
Molecular FormulaC16H21F3N2O
Molecular Weight314.35 g/mol
Exact Mass314.16
IUPAC Name(1R,5S)-6-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane
SMILESCN1C[C@@H]2CC[C@H]1CN(Cc1ccccc1OC(F)(F)F)C2
InChIInChI=1S/C16H21F3N2O/c1-20-8-12-6-7-14(20)11-21(9-12)10-13-4-2-3-5-15(13)22-16(17,18)19/h2-5,12,14H,6-11H2,1H3/t12-,14-/m0/s1
InChIKeyFDIMXWAAYUIAMR-JSGCOSHPSA-N
XLogP3.11
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR,6aS)-5-(2-methoxyethyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 91905915
(3aR,6aS)-5-[[2-(trifluoromethoxy)phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120661033
4-methyl-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 65065655
1-[1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]ethanamine
CID 103975773
1-methyl-4-[[1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]methyl]piperazine
CID 77088709
N-ethyl-N-[[1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]methyl]ethanamine
CID 166194807
(3aR,5R,6R,7aS)-6-(4-methylpiperazin-1-yl)-2-[[2-(trifluoromethoxy)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172660698
1-[(3R,4R)-4-hydroxy-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134701493
[1-[1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]triazol-4-yl]methanamine
CID 30957595
1-pyrrolidin-3-yl-4-[[2-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 154900642
2-[2-[[(1R,5S)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol
CID 133113884
[1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]methanamine
CID 115311651

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1R,5S)-6-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane (CID 77080098) is (1R,5S)-6-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1R,5S)-6-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1R,5S)-6-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane is CN1C[C@@H]2CC[C@H]1CN(Cc1ccccc1OC(F)(F)F)C2.
What is the InChIKey of (1R,5S)-6-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is FDIMXWAAYUIAMR-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H21F3N2O/c1-20-8-12-6-7-14(20)11-21(9-12)10-13-4-2-3-5-15(13)22-16(17,18)19/h2-5,12,14H,6-11H2,1H3/t12-,14-/m0/s1.
What are the key properties of (1R,5S)-6-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane?
(1R,5S)-6-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 314.35 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 77080098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).