2-[3,6-dimethoxy-5-(6,6,6-trifluorohexyl)-2-pyridinyl]ethanamine

C15H23F3N2O2 — CID 169246619

IUPAC2-[3,6-dimethoxy-5-(6,6,6-trifluorohexyl)-2-pyridinyl]ethanamine
SMILESCOc1cc(CCCCCC(F)(F)F)c(OC)nc1CCN
InChIInChI=1S/C15H23F3N2O2/c1-21-13-10-11(6-4-3-5-8-15(16,17)18)14(22-2)20-12(13)7-9-19/h10H,3-9,19H2,1-2H3
InChIKeyCBINJHXZBJFYBS-UHFFFAOYSA-N
MW320.36 g/mol
LogP3.27
Rot. Bonds9

About 2-[3,6-dimethoxy-5-(6,6,6-trifluorohexyl)-2-pyridinyl]ethanamine

2-[3,6-dimethoxy-5-(6,6,6-trifluorohexyl)-2-pyridinyl]ethanamine (PubChem CID 169246619) has the molecular formula C15H23F3N2O2 and a molecular weight of 320.36 g/mol. Its IUPAC name is 2-[3,6-dimethoxy-5-(6,6,6-trifluorohexyl)-2-pyridinyl]ethanamine.

Molecular Properties

Compound Name2-[3,6-dimethoxy-5-(6,6,6-trifluorohexyl)-2-pyridinyl]ethanamine
PubChem CID169246619
Molecular FormulaC15H23F3N2O2
Molecular Weight320.36 g/mol
Exact Mass320.17
IUPAC Name2-[3,6-dimethoxy-5-(6,6,6-trifluorohexyl)-2-pyridinyl]ethanamine
SMILESCOc1cc(CCCCCC(F)(F)F)c(OC)nc1CCN
InChIInChI=1S/C15H23F3N2O2/c1-21-13-10-11(6-4-3-5-8-15(16,17)18)14(22-2)20-12(13)7-9-19/h10H,3-9,19H2,1-2H3
InChIKeyCBINJHXZBJFYBS-UHFFFAOYSA-N
XLogP3.27
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,6-dimethoxy-5-(6,6,6-trifluorohexyl)-2-pyridinyl]ethanamine?
The IUPAC name of 2-[3,6-dimethoxy-5-(6,6,6-trifluorohexyl)-2-pyridinyl]ethanamine (CID 169246619) is 2-[3,6-dimethoxy-5-(6,6,6-trifluorohexyl)-2-pyridinyl]ethanamine.
What is the SMILES notation for 2-[3,6-dimethoxy-5-(6,6,6-trifluorohexyl)-2-pyridinyl]ethanamine?
The canonical SMILES for 2-[3,6-dimethoxy-5-(6,6,6-trifluorohexyl)-2-pyridinyl]ethanamine is COc1cc(CCCCCC(F)(F)F)c(OC)nc1CCN.
What is the InChIKey of 2-[3,6-dimethoxy-5-(6,6,6-trifluorohexyl)-2-pyridinyl]ethanamine?
The InChIKey is CBINJHXZBJFYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N2O2/c1-21-13-10-11(6-4-3-5-8-15(16,17)18)14(22-2)20-12(13)7-9-19/h10H,3-9,19H2,1-2H3.
What are the key properties of 2-[3,6-dimethoxy-5-(6,6,6-trifluorohexyl)-2-pyridinyl]ethanamine?
2-[3,6-dimethoxy-5-(6,6,6-trifluorohexyl)-2-pyridinyl]ethanamine has a molecular weight of 320.36 g/mol, XLogP of 3.27, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,6-dimethoxy-5-(6,6,6-trifluorohexyl)-2-pyridinyl]ethanamine is sourced from PubChem (CID 169246619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).