3,7-dimethyl-9-[3-(trifluoromethyl)phenoxy]-3,7-diazabicyclo[3.3.1]nonane

C16H21F3N2O — CID 14367991

IUPAC3,7-dimethyl-9-[3-(trifluoromethyl)phenoxy]-3,7-diazabicyclo[3.3.1]nonane
SMILESCN1CC2CN(C)CC(C1)C2Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H21F3N2O/c1-20-7-11-9-21(2)10-12(8-20)15(11)22-14-5-3-4-13(6-14)16(17,18)19/h3-6,11-12,15H,7-10H2,1-2H3
InChIKeyWSGDNNKEUHUKFJ-UHFFFAOYSA-N
MW314.35 g/mol
LogP2.58
Rot. Bonds2

About 3,7-dimethyl-9-[3-(trifluoromethyl)phenoxy]-3,7-diazabicyclo[3.3.1]nonane

3,7-dimethyl-9-[3-(trifluoromethyl)phenoxy]-3,7-diazabicyclo[3.3.1]nonane (PubChem CID 14367991) has the molecular formula C16H21F3N2O and a molecular weight of 314.35 g/mol. Its IUPAC name is 3,7-dimethyl-9-[3-(trifluoromethyl)phenoxy]-3,7-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3,7-dimethyl-9-[3-(trifluoromethyl)phenoxy]-3,7-diazabicyclo[3.3.1]nonane
PubChem CID14367991
Molecular FormulaC16H21F3N2O
Molecular Weight314.35 g/mol
Exact Mass314.16
IUPAC Name3,7-dimethyl-9-[3-(trifluoromethyl)phenoxy]-3,7-diazabicyclo[3.3.1]nonane
SMILESCN1CC2CN(C)CC(C1)C2Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H21F3N2O/c1-20-7-11-9-21(2)10-12(8-20)15(11)22-14-5-3-4-13(6-14)16(17,18)19/h3-6,11-12,15H,7-10H2,1-2H3
InChIKeyWSGDNNKEUHUKFJ-UHFFFAOYSA-N
XLogP2.58
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,7-dimethyl-9-[3-(trifluoromethyl)phenoxy]-3,7-diazabicyclo[3.3.1]nonane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-9-[3-(trifluoromethyl)phenoxy]-3,7-diazabicyclo[3.3.1]nonane?
The IUPAC name of 3,7-dimethyl-9-[3-(trifluoromethyl)phenoxy]-3,7-diazabicyclo[3.3.1]nonane (CID 14367991) is 3,7-dimethyl-9-[3-(trifluoromethyl)phenoxy]-3,7-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for 3,7-dimethyl-9-[3-(trifluoromethyl)phenoxy]-3,7-diazabicyclo[3.3.1]nonane?
The canonical SMILES for 3,7-dimethyl-9-[3-(trifluoromethyl)phenoxy]-3,7-diazabicyclo[3.3.1]nonane is CN1CC2CN(C)CC(C1)C2Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3,7-dimethyl-9-[3-(trifluoromethyl)phenoxy]-3,7-diazabicyclo[3.3.1]nonane?
The InChIKey is WSGDNNKEUHUKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O/c1-20-7-11-9-21(2)10-12(8-20)15(11)22-14-5-3-4-13(6-14)16(17,18)19/h3-6,11-12,15H,7-10H2,1-2H3.
What are the key properties of 3,7-dimethyl-9-[3-(trifluoromethyl)phenoxy]-3,7-diazabicyclo[3.3.1]nonane?
3,7-dimethyl-9-[3-(trifluoromethyl)phenoxy]-3,7-diazabicyclo[3.3.1]nonane has a molecular weight of 314.35 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-9-[3-(trifluoromethyl)phenoxy]-3,7-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 14367991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).