[[(2R,4S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]amino] methanesulfonate

C13H17F3N2O3S — CID 87285060

IUPAC[[(2R,4S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]amino] methanesulfonate
SMILESCC[C@@H]1C[C@H](NOS(C)(=O)=O)c2cc(C(F)(F)F)ccc2N1
InChIInChI=1S/C13H17F3N2O3S/c1-3-9-7-12(18-21-22(2,19)20)10-6-8(13(14,15)16)4-5-11(10)17-9/h4-6,9,12,17-18H,3,7H2,1-2H3/t9-,12+/m1/s1
InChIKeyLWGJWDZLJRLXKI-SKDRFNHKSA-N
MW338.35 g/mol
LogP2.82
Rot. Bonds4

About [[(2R,4S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]amino] methanesulfonate

[[(2R,4S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]amino] methanesulfonate (PubChem CID 87285060) has the molecular formula C13H17F3N2O3S and a molecular weight of 338.35 g/mol. Its IUPAC name is [[(2R,4S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]amino] methanesulfonate.

Molecular Properties

Compound Name[[(2R,4S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]amino] methanesulfonate
PubChem CID87285060
Molecular FormulaC13H17F3N2O3S
Molecular Weight338.35 g/mol
Exact Mass338.09
IUPAC Name[[(2R,4S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]amino] methanesulfonate
SMILESCC[C@@H]1C[C@H](NOS(C)(=O)=O)c2cc(C(F)(F)F)ccc2N1
InChIInChI=1S/C13H17F3N2O3S/c1-3-9-7-12(18-21-22(2,19)20)10-6-8(13(14,15)16)4-5-11(10)17-9/h4-6,9,12,17-18H,3,7H2,1-2H3/t9-,12+/m1/s1
InChIKeyLWGJWDZLJRLXKI-SKDRFNHKSA-N
XLogP2.82
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(2R,4S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]amino] methanesulfonate?
The IUPAC name of [[(2R,4S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]amino] methanesulfonate (CID 87285060) is [[(2R,4S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]amino] methanesulfonate.
What is the SMILES notation for [[(2R,4S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]amino] methanesulfonate?
The canonical SMILES for [[(2R,4S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]amino] methanesulfonate is CC[C@@H]1C[C@H](NOS(C)(=O)=O)c2cc(C(F)(F)F)ccc2N1.
What is the InChIKey of [[(2R,4S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]amino] methanesulfonate?
The InChIKey is LWGJWDZLJRLXKI-SKDRFNHKSA-N. The full InChI is InChI=1S/C13H17F3N2O3S/c1-3-9-7-12(18-21-22(2,19)20)10-6-8(13(14,15)16)4-5-11(10)17-9/h4-6,9,12,17-18H,3,7H2,1-2H3/t9-,12+/m1/s1.
What are the key properties of [[(2R,4S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]amino] methanesulfonate?
[[(2R,4S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]amino] methanesulfonate has a molecular weight of 338.35 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,4S)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]amino] methanesulfonate is sourced from PubChem (CID 87285060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).