3-(6-methoxy-3-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane

C14H18F3N3O — CID 134787363

IUPAC3-(6-methoxy-3-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane
SMILESCOc1ccc(N2CC3CCC(C2)N3CC(F)(F)F)cn1
InChIInChI=1S/C14H18F3N3O/c1-21-13-5-4-10(6-18-13)19-7-11-2-3-12(8-19)20(11)9-14(15,16)17/h4-6,11-12H,2-3,7-9H2,1H3
InChIKeyYNAPBDJIHLKCDX-UHFFFAOYSA-N
MW301.31 g/mol
LogP2.31
Rot. Bonds3

About 3-(6-methoxy-3-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane

3-(6-methoxy-3-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane (PubChem CID 134787363) has the molecular formula C14H18F3N3O and a molecular weight of 301.31 g/mol. Its IUPAC name is 3-(6-methoxy-3-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-(6-methoxy-3-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane
PubChem CID134787363
Molecular FormulaC14H18F3N3O
Molecular Weight301.31 g/mol
Exact Mass301.14
IUPAC Name3-(6-methoxy-3-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane
SMILESCOc1ccc(N2CC3CCC(C2)N3CC(F)(F)F)cn1
InChIInChI=1S/C14H18F3N3O/c1-21-13-5-4-10(6-18-13)19-7-11-2-3-12(8-19)20(11)9-14(15,16)17/h4-6,11-12H,2-3,7-9H2,1H3
InChIKeyYNAPBDJIHLKCDX-UHFFFAOYSA-N
XLogP2.31
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-3-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 3-(6-methoxy-3-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane (CID 134787363) is 3-(6-methoxy-3-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 3-(6-methoxy-3-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 3-(6-methoxy-3-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane is COc1ccc(N2CC3CCC(C2)N3CC(F)(F)F)cn1.
What is the InChIKey of 3-(6-methoxy-3-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is YNAPBDJIHLKCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O/c1-21-13-5-4-10(6-18-13)19-7-11-2-3-12(8-19)20(11)9-14(15,16)17/h4-6,11-12H,2-3,7-9H2,1H3.
What are the key properties of 3-(6-methoxy-3-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane?
3-(6-methoxy-3-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 301.31 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-3-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 134787363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).