[4-[(2-hydroxy-2-methylpropyl)amino]-3-nitro-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate

C14H18F3N3O6S — CID 54332834

IUPAC[4-[(2-hydroxy-2-methylpropyl)amino]-3-nitro-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate
SMILESCC(C)(O)CNc1c2c(nc(OS(=O)(=O)C(F)(F)F)c1[N+](=O)[O-])CCCC2
InChIInChI=1S/C14H18F3N3O6S/c1-13(2,21)7-18-10-8-5-3-4-6-9(8)19-12(11(10)20(22)23)26-27(24,25)14(15,16)17/h21H,3-7H2,1-2H3,(H,18,19)
InChIKeySZNSAEXGUYRMTN-UHFFFAOYSA-N
MW413.37 g/mol
LogP2.28
Rot. Bonds6

About [4-[(2-hydroxy-2-methylpropyl)amino]-3-nitro-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate

[4-[(2-hydroxy-2-methylpropyl)amino]-3-nitro-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate (PubChem CID 54332834) has the molecular formula C14H18F3N3O6S and a molecular weight of 413.37 g/mol. Its IUPAC name is [4-[(2-hydroxy-2-methylpropyl)amino]-3-nitro-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[(2-hydroxy-2-methylpropyl)amino]-3-nitro-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate
PubChem CID54332834
Molecular FormulaC14H18F3N3O6S
Molecular Weight413.37 g/mol
Exact Mass413.09
IUPAC Name[4-[(2-hydroxy-2-methylpropyl)amino]-3-nitro-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate
SMILESCC(C)(O)CNc1c2c(nc(OS(=O)(=O)C(F)(F)F)c1[N+](=O)[O-])CCCC2
InChIInChI=1S/C14H18F3N3O6S/c1-13(2,21)7-18-10-8-5-3-4-6-9(8)19-12(11(10)20(22)23)26-27(24,25)14(15,16)17/h21H,3-7H2,1-2H3,(H,18,19)
InChIKeySZNSAEXGUYRMTN-UHFFFAOYSA-N
XLogP2.28
TPSA131.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.37
LogP ≤ 52.28
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]-3-nitro-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate?
The IUPAC name of [4-[(2-hydroxy-2-methylpropyl)amino]-3-nitro-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate (CID 54332834) is [4-[(2-hydroxy-2-methylpropyl)amino]-3-nitro-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[(2-hydroxy-2-methylpropyl)amino]-3-nitro-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-[(2-hydroxy-2-methylpropyl)amino]-3-nitro-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate is CC(C)(O)CNc1c2c(nc(OS(=O)(=O)C(F)(F)F)c1[N+](=O)[O-])CCCC2.
What is the InChIKey of [4-[(2-hydroxy-2-methylpropyl)amino]-3-nitro-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate?
The InChIKey is SZNSAEXGUYRMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O6S/c1-13(2,21)7-18-10-8-5-3-4-6-9(8)19-12(11(10)20(22)23)26-27(24,25)14(15,16)17/h21H,3-7H2,1-2H3,(H,18,19).
What are the key properties of [4-[(2-hydroxy-2-methylpropyl)amino]-3-nitro-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate?
[4-[(2-hydroxy-2-methylpropyl)amino]-3-nitro-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate has a molecular weight of 413.37 g/mol, XLogP of 2.28, 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]-3-nitro-5,6,7,8-tetrahydroquinolin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 54332834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).