(6S,9R)-N,N,3-trimethyl-9-[3-(trifluoromethyl)phenoxy]-3-azabicyclo[3.3.1]nonan-6-amine

C18H25F3N2O — CID 22839564

IUPAC(6S,9R)-N,N,3-trimethyl-9-[3-(trifluoromethyl)phenoxy]-3-azabicyclo[3.3.1]nonan-6-amine
SMILESCN1CC2CC[C@H](N(C)C)C(C1)[C@@H]2Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H25F3N2O/c1-22(2)16-8-7-12-10-23(3)11-15(16)17(12)24-14-6-4-5-13(9-14)18(19,20)21/h4-6,9,12,15-17H,7-8,10-11H2,1-3H3/t12?,15?,16-,17+/m0/s1
InChIKeyXJHHKKAUQMQOAG-XEXHBRLRSA-N
MW342.41 g/mol
LogP3.35
Rot. Bonds3

About (6S,9R)-N,N,3-trimethyl-9-[3-(trifluoromethyl)phenoxy]-3-azabicyclo[3.3.1]nonan-6-amine

(6S,9R)-N,N,3-trimethyl-9-[3-(trifluoromethyl)phenoxy]-3-azabicyclo[3.3.1]nonan-6-amine (PubChem CID 22839564) has the molecular formula C18H25F3N2O and a molecular weight of 342.41 g/mol. Its IUPAC name is (6S,9R)-N,N,3-trimethyl-9-[3-(trifluoromethyl)phenoxy]-3-azabicyclo[3.3.1]nonan-6-amine.

Molecular Properties

Compound Name(6S,9R)-N,N,3-trimethyl-9-[3-(trifluoromethyl)phenoxy]-3-azabicyclo[3.3.1]nonan-6-amine
PubChem CID22839564
Molecular FormulaC18H25F3N2O
Molecular Weight342.41 g/mol
Exact Mass342.19
IUPAC Name(6S,9R)-N,N,3-trimethyl-9-[3-(trifluoromethyl)phenoxy]-3-azabicyclo[3.3.1]nonan-6-amine
SMILESCN1CC2CC[C@H](N(C)C)C(C1)[C@@H]2Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H25F3N2O/c1-22(2)16-8-7-12-10-23(3)11-15(16)17(12)24-14-6-4-5-13(9-14)18(19,20)21/h4-6,9,12,15-17H,7-8,10-11H2,1-3H3/t12?,15?,16-,17+/m0/s1
InChIKeyXJHHKKAUQMQOAG-XEXHBRLRSA-N
XLogP3.35
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S,9R)-N,N,3-trimethyl-9-[3-(trifluoromethyl)phenoxy]-3-azabicyclo[3.3.1]nonan-6-amine?
The IUPAC name of (6S,9R)-N,N,3-trimethyl-9-[3-(trifluoromethyl)phenoxy]-3-azabicyclo[3.3.1]nonan-6-amine (CID 22839564) is (6S,9R)-N,N,3-trimethyl-9-[3-(trifluoromethyl)phenoxy]-3-azabicyclo[3.3.1]nonan-6-amine.
What is the SMILES notation for (6S,9R)-N,N,3-trimethyl-9-[3-(trifluoromethyl)phenoxy]-3-azabicyclo[3.3.1]nonan-6-amine?
The canonical SMILES for (6S,9R)-N,N,3-trimethyl-9-[3-(trifluoromethyl)phenoxy]-3-azabicyclo[3.3.1]nonan-6-amine is CN1CC2CC[C@H](N(C)C)C(C1)[C@@H]2Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of (6S,9R)-N,N,3-trimethyl-9-[3-(trifluoromethyl)phenoxy]-3-azabicyclo[3.3.1]nonan-6-amine?
The InChIKey is XJHHKKAUQMQOAG-XEXHBRLRSA-N. The full InChI is InChI=1S/C18H25F3N2O/c1-22(2)16-8-7-12-10-23(3)11-15(16)17(12)24-14-6-4-5-13(9-14)18(19,20)21/h4-6,9,12,15-17H,7-8,10-11H2,1-3H3/t12?,15?,16-,17+/m0/s1.
What are the key properties of (6S,9R)-N,N,3-trimethyl-9-[3-(trifluoromethyl)phenoxy]-3-azabicyclo[3.3.1]nonan-6-amine?
(6S,9R)-N,N,3-trimethyl-9-[3-(trifluoromethyl)phenoxy]-3-azabicyclo[3.3.1]nonan-6-amine has a molecular weight of 342.41 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9R)-N,N,3-trimethyl-9-[3-(trifluoromethyl)phenoxy]-3-azabicyclo[3.3.1]nonan-6-amine is sourced from PubChem (CID 22839564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).