[1-[4-(diethylamino)-3-pyridinyl]naphthalen-2-yl] trifluoromethanesulfonate

C20H19F3N2O3S — CID 10812245

IUPAC[1-[4-(diethylamino)-3-pyridinyl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESCCN(CC)c1ccncc1-c1c(OS(=O)(=O)C(F)(F)F)ccc2ccccc12
InChIInChI=1S/C20H19F3N2O3S/c1-3-25(4-2)17-11-12-24-13-16(17)19-15-8-6-5-7-14(15)9-10-18(19)28-29(26,27)20(21,22)23/h5-13H,3-4H2,1-2H3
InChIKeyLBUXYWYRMFFLBW-UHFFFAOYSA-N
MW424.44 g/mol
LogP4.98
Rot. Bonds6

About [1-[4-(diethylamino)-3-pyridinyl]naphthalen-2-yl] trifluoromethanesulfonate

[1-[4-(diethylamino)-3-pyridinyl]naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 10812245) has the molecular formula C20H19F3N2O3S and a molecular weight of 424.44 g/mol. Its IUPAC name is [1-[4-(diethylamino)-3-pyridinyl]naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-[4-(diethylamino)-3-pyridinyl]naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID10812245
Molecular FormulaC20H19F3N2O3S
Molecular Weight424.44 g/mol
Exact Mass424.11
IUPAC Name[1-[4-(diethylamino)-3-pyridinyl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESCCN(CC)c1ccncc1-c1c(OS(=O)(=O)C(F)(F)F)ccc2ccccc12
InChIInChI=1S/C20H19F3N2O3S/c1-3-25(4-2)17-11-12-24-13-16(17)19-15-8-6-5-7-14(15)9-10-18(19)28-29(26,27)20(21,22)23/h5-13H,3-4H2,1-2H3
InChIKeyLBUXYWYRMFFLBW-UHFFFAOYSA-N
XLogP4.98
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(diethylamino)-3-pyridinyl]naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [1-[4-(diethylamino)-3-pyridinyl]naphthalen-2-yl] trifluoromethanesulfonate (CID 10812245) is [1-[4-(diethylamino)-3-pyridinyl]naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-[4-(diethylamino)-3-pyridinyl]naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-[4-(diethylamino)-3-pyridinyl]naphthalen-2-yl] trifluoromethanesulfonate is CCN(CC)c1ccncc1-c1c(OS(=O)(=O)C(F)(F)F)ccc2ccccc12.
What is the InChIKey of [1-[4-(diethylamino)-3-pyridinyl]naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is LBUXYWYRMFFLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O3S/c1-3-25(4-2)17-11-12-24-13-16(17)19-15-8-6-5-7-14(15)9-10-18(19)28-29(26,27)20(21,22)23/h5-13H,3-4H2,1-2H3.
What are the key properties of [1-[4-(diethylamino)-3-pyridinyl]naphthalen-2-yl] trifluoromethanesulfonate?
[1-[4-(diethylamino)-3-pyridinyl]naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 424.44 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(diethylamino)-3-pyridinyl]naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 10812245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).