6-(5-propan-2-yloxy-3-pyridinyl)-3-azabicyclo[3.2.1]oct-6-ene;2,2,2-trifluoroacetic acid

C17H21F3N2O3 — CID 67271424

IUPAC6-(5-propan-2-yloxy-3-pyridinyl)-3-azabicyclo[3.2.1]oct-6-ene;2,2,2-trifluoroacetic acid
SMILESCC(C)Oc1cncc(C2=CC3CNCC2C3)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20N2O.C2HF3O2/c1-10(2)18-14-5-13(8-17-9-14)15-4-11-3-12(15)7-16-6-11;3-2(4,5)1(6)7/h4-5,8-12,16H,3,6-7H2,1-2H3;(H,6,7)
InChIKeyRVODSFCUVVOQDB-UHFFFAOYSA-N
MW358.36 g/mol
LogP3.12
Rot. Bonds3

About 6-(5-propan-2-yloxy-3-pyridinyl)-3-azabicyclo[3.2.1]oct-6-ene;2,2,2-trifluoroacetic acid

6-(5-propan-2-yloxy-3-pyridinyl)-3-azabicyclo[3.2.1]oct-6-ene;2,2,2-trifluoroacetic acid (PubChem CID 67271424) has the molecular formula C17H21F3N2O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is 6-(5-propan-2-yloxy-3-pyridinyl)-3-azabicyclo[3.2.1]oct-6-ene;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(5-propan-2-yloxy-3-pyridinyl)-3-azabicyclo[3.2.1]oct-6-ene;2,2,2-trifluoroacetic acid
PubChem CID67271424
Molecular FormulaC17H21F3N2O3
Molecular Weight358.36 g/mol
Exact Mass358.15
IUPAC Name6-(5-propan-2-yloxy-3-pyridinyl)-3-azabicyclo[3.2.1]oct-6-ene;2,2,2-trifluoroacetic acid
SMILESCC(C)Oc1cncc(C2=CC3CNCC2C3)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20N2O.C2HF3O2/c1-10(2)18-14-5-13(8-17-9-14)15-4-11-3-12(15)7-16-6-11;3-2(4,5)1(6)7/h4-5,8-12,16H,3,6-7H2,1-2H3;(H,6,7)
InChIKeyRVODSFCUVVOQDB-UHFFFAOYSA-N
XLogP3.12
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-(5-propan-2-yloxy-3-pyridinyl)-3-azabicyclo[3.2.1]oct-6-ene;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

6-(5-propan-2-yloxy-3-pyridinyl)-3-azabicyclo[3.3.1]non-6-ene
CID 57486280
bis(8-(5-propan-2-yloxy-3-pyridinyl)-1-azaspiro[4.5]dec-7-ene);bis(2,2,2-trifluoroacetic acid)
CID 160900780
3-(5-propan-2-yloxy-3-pyridinyl)-6-azabicyclo[3.2.1]oct-2-ene;dihydrochloride
CID 57485764
2-fluoro-3-(5-propan-2-yloxy-3-pyridinyl)benzoic acid
CID 107957496
3-(5-propan-2-yloxy-3-pyridinyl)-8-azabicyclo[4.3.1]decane
CID 57486296
3-fluoro-2-methoxy-4-(5-propan-2-yloxy-3-pyridinyl)benzoic acid
CID 167806824
3-[5-fluoro-2-(5-propan-2-yloxy-3-pyridinyl)phenyl]propanoic acid
CID 139019060
6-(5-phenoxy-3-pyridinyl)-3-azabicyclo[3.3.1]non-6-ene
CID 57486305
[8-(5-propan-2-yloxy-3-pyridinyl)-1-azaspiro[4.5]dec-7-en-1-yl] 2,2,2-trifluoroacetate
CID 68652146
4-(5-propan-2-yloxy-3-pyridinyl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 114563485
6-(5-propan-2-yloxy-3-pyridinyl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione
CID 106776980
3-(difluoromethyl)azetidine;2,2,2-trifluoroacetic acid
CID 155943912

Frequently Asked Questions

What is the IUPAC name of 6-(5-propan-2-yloxy-3-pyridinyl)-3-azabicyclo[3.2.1]oct-6-ene;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-(5-propan-2-yloxy-3-pyridinyl)-3-azabicyclo[3.2.1]oct-6-ene;2,2,2-trifluoroacetic acid (CID 67271424) is 6-(5-propan-2-yloxy-3-pyridinyl)-3-azabicyclo[3.2.1]oct-6-ene;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-(5-propan-2-yloxy-3-pyridinyl)-3-azabicyclo[3.2.1]oct-6-ene;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-(5-propan-2-yloxy-3-pyridinyl)-3-azabicyclo[3.2.1]oct-6-ene;2,2,2-trifluoroacetic acid is CC(C)Oc1cncc(C2=CC3CNCC2C3)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(5-propan-2-yloxy-3-pyridinyl)-3-azabicyclo[3.2.1]oct-6-ene;2,2,2-trifluoroacetic acid?
The InChIKey is RVODSFCUVVOQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O.C2HF3O2/c1-10(2)18-14-5-13(8-17-9-14)15-4-11-3-12(15)7-16-6-11;3-2(4,5)1(6)7/h4-5,8-12,16H,3,6-7H2,1-2H3;(H,6,7).
What are the key properties of 6-(5-propan-2-yloxy-3-pyridinyl)-3-azabicyclo[3.2.1]oct-6-ene;2,2,2-trifluoroacetic acid?
6-(5-propan-2-yloxy-3-pyridinyl)-3-azabicyclo[3.2.1]oct-6-ene;2,2,2-trifluoroacetic acid has a molecular weight of 358.36 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-propan-2-yloxy-3-pyridinyl)-3-azabicyclo[3.2.1]oct-6-ene;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67271424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).