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

C14H17F3N4O3 — CID 134789778

IUPAC3-(6-methoxy-3-nitro-2-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane
SMILESCOc1ccc([N+](=O)[O-])c(N2CC3CCC(C2)N3CC(F)(F)F)n1
InChIInChI=1S/C14H17F3N4O3/c1-24-12-5-4-11(21(22)23)13(18-12)19-6-9-2-3-10(7-19)20(9)8-14(15,16)17/h4-5,9-10H,2-3,6-8H2,1H3
InChIKeyPHIJTHVTFLYERF-UHFFFAOYSA-N
MW346.31 g/mol
LogP2.21
Rot. Bonds4

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

3-(6-methoxy-3-nitro-2-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane (PubChem CID 134789778) has the molecular formula C14H17F3N4O3 and a molecular weight of 346.31 g/mol. Its IUPAC name is 3-(6-methoxy-3-nitro-2-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-(6-methoxy-3-nitro-2-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane
PubChem CID134789778
Molecular FormulaC14H17F3N4O3
Molecular Weight346.31 g/mol
Exact Mass346.13
IUPAC Name3-(6-methoxy-3-nitro-2-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane
SMILESCOc1ccc([N+](=O)[O-])c(N2CC3CCC(C2)N3CC(F)(F)F)n1
InChIInChI=1S/C14H17F3N4O3/c1-24-12-5-4-11(21(22)23)13(18-12)19-6-9-2-3-10(7-19)20(9)8-14(15,16)17/h4-5,9-10H,2-3,6-8H2,1H3
InChIKeyPHIJTHVTFLYERF-UHFFFAOYSA-N
XLogP2.21
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-3-nitro-2-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 3-(6-methoxy-3-nitro-2-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane (CID 134789778) is 3-(6-methoxy-3-nitro-2-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 3-(6-methoxy-3-nitro-2-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 3-(6-methoxy-3-nitro-2-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane is COc1ccc([N+](=O)[O-])c(N2CC3CCC(C2)N3CC(F)(F)F)n1.
What is the InChIKey of 3-(6-methoxy-3-nitro-2-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is PHIJTHVTFLYERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O3/c1-24-12-5-4-11(21(22)23)13(18-12)19-6-9-2-3-10(7-19)20(9)8-14(15,16)17/h4-5,9-10H,2-3,6-8H2,1H3.
What are the key properties of 3-(6-methoxy-3-nitro-2-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane?
3-(6-methoxy-3-nitro-2-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 346.31 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-3-nitro-2-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 134789778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).