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

C13H15ClF3N3 — CID 134790240

IUPAC3-(6-chloro-2-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane
SMILESFC(F)(F)CN1C2CCC1CN(c1cccc(Cl)n1)C2
InChIInChI=1S/C13H15ClF3N3/c14-11-2-1-3-12(18-11)19-6-9-4-5-10(7-19)20(9)8-13(15,16)17/h1-3,9-10H,4-8H2
InChIKeyGTSNUFHJBVNWRY-UHFFFAOYSA-N
MW305.73 g/mol
LogP2.95
Rot. Bonds2

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

3-(6-chloro-2-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane (PubChem CID 134790240) has the molecular formula C13H15ClF3N3 and a molecular weight of 305.73 g/mol. Its IUPAC name is 3-(6-chloro-2-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-(6-chloro-2-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane
PubChem CID134790240
Molecular FormulaC13H15ClF3N3
Molecular Weight305.73 g/mol
Exact Mass305.09
IUPAC Name3-(6-chloro-2-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane
SMILESFC(F)(F)CN1C2CCC1CN(c1cccc(Cl)n1)C2
InChIInChI=1S/C13H15ClF3N3/c14-11-2-1-3-12(18-11)19-6-9-4-5-10(7-19)20(9)8-13(15,16)17/h1-3,9-10H,4-8H2
InChIKeyGTSNUFHJBVNWRY-UHFFFAOYSA-N
XLogP2.95
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.73
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 3-(6-chloro-2-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane (CID 134790240) is 3-(6-chloro-2-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 3-(6-chloro-2-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 3-(6-chloro-2-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane is FC(F)(F)CN1C2CCC1CN(c1cccc(Cl)n1)C2.
What is the InChIKey of 3-(6-chloro-2-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is GTSNUFHJBVNWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3N3/c14-11-2-1-3-12(18-11)19-6-9-4-5-10(7-19)20(9)8-13(15,16)17/h1-3,9-10H,4-8H2.
What are the key properties of 3-(6-chloro-2-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane?
3-(6-chloro-2-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 305.73 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2-pyridinyl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 134790240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).