[4-[(2-hydroxy-2-methylpropyl)amino]-5,6-dimethyl-3-nitro-2-pyridinyl] trifluoromethanesulfonate

C12H16F3N3O6S — CID 19038969

IUPAC[4-[(2-hydroxy-2-methylpropyl)amino]-5,6-dimethyl-3-nitro-2-pyridinyl] trifluoromethanesulfonate
SMILESCc1nc(OS(=O)(=O)C(F)(F)F)c([N+](=O)[O-])c(NCC(C)(C)O)c1C
InChIInChI=1S/C12H16F3N3O6S/c1-6-7(2)17-10(24-25(22,23)12(13,14)15)9(18(20)21)8(6)16-5-11(3,4)19/h19H,5H2,1-4H3,(H,16,17)
InChIKeyLXLNZJDHOHZSMW-UHFFFAOYSA-N
MW387.34 g/mol
LogP2.02
Rot. Bonds6

About [4-[(2-hydroxy-2-methylpropyl)amino]-5,6-dimethyl-3-nitro-2-pyridinyl] trifluoromethanesulfonate

[4-[(2-hydroxy-2-methylpropyl)amino]-5,6-dimethyl-3-nitro-2-pyridinyl] trifluoromethanesulfonate (PubChem CID 19038969) has the molecular formula C12H16F3N3O6S and a molecular weight of 387.34 g/mol. Its IUPAC name is [4-[(2-hydroxy-2-methylpropyl)amino]-5,6-dimethyl-3-nitro-2-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[(2-hydroxy-2-methylpropyl)amino]-5,6-dimethyl-3-nitro-2-pyridinyl] trifluoromethanesulfonate
PubChem CID19038969
Molecular FormulaC12H16F3N3O6S
Molecular Weight387.34 g/mol
Exact Mass387.07
IUPAC Name[4-[(2-hydroxy-2-methylpropyl)amino]-5,6-dimethyl-3-nitro-2-pyridinyl] trifluoromethanesulfonate
SMILESCc1nc(OS(=O)(=O)C(F)(F)F)c([N+](=O)[O-])c(NCC(C)(C)O)c1C
InChIInChI=1S/C12H16F3N3O6S/c1-6-7(2)17-10(24-25(22,23)12(13,14)15)9(18(20)21)8(6)16-5-11(3,4)19/h19H,5H2,1-4H3,(H,16,17)
InChIKeyLXLNZJDHOHZSMW-UHFFFAOYSA-N
XLogP2.02
TPSA131.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.34
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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 [4-[(2-hydroxy-2-methylpropyl)amino]-5,6-dimethyl-3-nitro-2-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [4-[(2-hydroxy-2-methylpropyl)amino]-5,6-dimethyl-3-nitro-2-pyridinyl] trifluoromethanesulfonate (CID 19038969) is [4-[(2-hydroxy-2-methylpropyl)amino]-5,6-dimethyl-3-nitro-2-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[(2-hydroxy-2-methylpropyl)amino]-5,6-dimethyl-3-nitro-2-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[(2-hydroxy-2-methylpropyl)amino]-5,6-dimethyl-3-nitro-2-pyridinyl] trifluoromethanesulfonate is Cc1nc(OS(=O)(=O)C(F)(F)F)c([N+](=O)[O-])c(NCC(C)(C)O)c1C.
What is the InChIKey of [4-[(2-hydroxy-2-methylpropyl)amino]-5,6-dimethyl-3-nitro-2-pyridinyl] trifluoromethanesulfonate?
The InChIKey is LXLNZJDHOHZSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O6S/c1-6-7(2)17-10(24-25(22,23)12(13,14)15)9(18(20)21)8(6)16-5-11(3,4)19/h19H,5H2,1-4H3,(H,16,17).
What are the key properties of [4-[(2-hydroxy-2-methylpropyl)amino]-5,6-dimethyl-3-nitro-2-pyridinyl] trifluoromethanesulfonate?
[4-[(2-hydroxy-2-methylpropyl)amino]-5,6-dimethyl-3-nitro-2-pyridinyl] trifluoromethanesulfonate has a molecular weight of 387.34 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-hydroxy-2-methylpropyl)amino]-5,6-dimethyl-3-nitro-2-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 19038969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).