3-[3-(trifluoromethoxy)phenoxy]-9-azabicyclo[3.3.1]nonane

C15H18F3NO2 — CID 66840207

IUPAC3-[3-(trifluoromethoxy)phenoxy]-9-azabicyclo[3.3.1]nonane
SMILESFC(F)(F)Oc1cccc(OC2CC3CCCC(C2)N3)c1
InChIInChI=1S/C15H18F3NO2/c16-15(17,18)21-13-6-2-5-12(9-13)20-14-7-10-3-1-4-11(8-14)19-10/h2,5-6,9-11,14,19H,1,3-4,7-8H2
InChIKeyMSYVYQPVVVBVKO-UHFFFAOYSA-N
MW301.31 g/mol
LogP3.64
Rot. Bonds3

About 3-[3-(trifluoromethoxy)phenoxy]-9-azabicyclo[3.3.1]nonane

3-[3-(trifluoromethoxy)phenoxy]-9-azabicyclo[3.3.1]nonane (PubChem CID 66840207) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is 3-[3-(trifluoromethoxy)phenoxy]-9-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-[3-(trifluoromethoxy)phenoxy]-9-azabicyclo[3.3.1]nonane
PubChem CID66840207
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name3-[3-(trifluoromethoxy)phenoxy]-9-azabicyclo[3.3.1]nonane
SMILESFC(F)(F)Oc1cccc(OC2CC3CCCC(C2)N3)c1
InChIInChI=1S/C15H18F3NO2/c16-15(17,18)21-13-6-2-5-12(9-13)20-14-7-10-3-1-4-11(8-14)19-10/h2,5-6,9-11,14,19H,1,3-4,7-8H2
InChIKeyMSYVYQPVVVBVKO-UHFFFAOYSA-N
XLogP3.64
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[3-(trifluoromethoxy)phenyl]phenoxy]-8-azabicyclo[3.2.1]octane
CID 66882043
(1S,5R)-3-(3-bromophenoxy)-9-azabicyclo[3.3.1]nonane
CID 58878515
3-(3-prop-1-ynylphenoxy)-9-azabicyclo[3.3.1]nonane
CID 66839959
(1S,5R)-3-(3,5-dimethoxyphenoxy)-9-azabicyclo[3.3.1]nonane
CID 58878565
3-[3-(4-fluorophenyl)phenoxy]-8-azabicyclo[3.2.1]octane
CID 66881407
3-[3-(3-chlorophenyl)phenoxy]-8-azabicyclo[3.2.1]octane
CID 66881018
3-[3-(3-methoxyphenyl)phenoxy]-8-azabicyclo[3.2.1]octane
CID 66882259
6-[4-[3-(trifluoromethoxy)phenoxy]piperidine-1-carbonyl]-1H-pyridin-2-one
CID 67168125
(1S,5R)-3-(3,4,5-trimethylphenoxy)-9-azabicyclo[3.3.1]nonane
CID 58878572
1-[4-[3-(trifluoromethoxy)phenoxy]piperidin-1-yl]propan-1-one
CID 145486092
1-cyclobutyloxy-3-(trifluoromethyl)benzene
CID 124519367
1,3-bis[3-(trifluoromethoxy)phenoxy]benzene
CID 154161092

Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethoxy)phenoxy]-9-azabicyclo[3.3.1]nonane?
The IUPAC name of 3-[3-(trifluoromethoxy)phenoxy]-9-azabicyclo[3.3.1]nonane (CID 66840207) is 3-[3-(trifluoromethoxy)phenoxy]-9-azabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-[3-(trifluoromethoxy)phenoxy]-9-azabicyclo[3.3.1]nonane?
The canonical SMILES for 3-[3-(trifluoromethoxy)phenoxy]-9-azabicyclo[3.3.1]nonane is FC(F)(F)Oc1cccc(OC2CC3CCCC(C2)N3)c1.
What is the InChIKey of 3-[3-(trifluoromethoxy)phenoxy]-9-azabicyclo[3.3.1]nonane?
The InChIKey is MSYVYQPVVVBVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c16-15(17,18)21-13-6-2-5-12(9-13)20-14-7-10-3-1-4-11(8-14)19-10/h2,5-6,9-11,14,19H,1,3-4,7-8H2.
What are the key properties of 3-[3-(trifluoromethoxy)phenoxy]-9-azabicyclo[3.3.1]nonane?
3-[3-(trifluoromethoxy)phenoxy]-9-azabicyclo[3.3.1]nonane has a molecular weight of 301.31 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethoxy)phenoxy]-9-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 66840207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).