N-ethyl-6-(trifluoromethyl)pyridin-3-amine;4-methylbenzenesulfonic acid

C15H17F3N2O3S — CID 174705204

IUPACN-ethyl-6-(trifluoromethyl)pyridin-3-amine;4-methylbenzenesulfonic acid
SMILESCCNc1ccc(C(F)(F)F)nc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C8H9F3N2.C7H8O3S/c1-2-12-6-3-4-7(13-5-6)8(9,10)11;1-6-2-4-7(5-3-6)11(8,9)10/h3-5,12H,2H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyHLYMNXPIZNHPPB-UHFFFAOYSA-N
MW362.37 g/mol
LogP3.77
Rot. Bonds3

About N-ethyl-6-(trifluoromethyl)pyridin-3-amine;4-methylbenzenesulfonic acid

N-ethyl-6-(trifluoromethyl)pyridin-3-amine;4-methylbenzenesulfonic acid (PubChem CID 174705204) has the molecular formula C15H17F3N2O3S and a molecular weight of 362.37 g/mol. Its IUPAC name is N-ethyl-6-(trifluoromethyl)pyridin-3-amine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound NameN-ethyl-6-(trifluoromethyl)pyridin-3-amine;4-methylbenzenesulfonic acid
PubChem CID174705204
Molecular FormulaC15H17F3N2O3S
Molecular Weight362.37 g/mol
Exact Mass362.09
IUPAC NameN-ethyl-6-(trifluoromethyl)pyridin-3-amine;4-methylbenzenesulfonic acid
SMILESCCNc1ccc(C(F)(F)F)nc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C8H9F3N2.C7H8O3S/c1-2-12-6-3-4-7(13-5-6)8(9,10)11;1-6-2-4-7(5-3-6)11(8,9)10/h3-5,12H,2H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyHLYMNXPIZNHPPB-UHFFFAOYSA-N
XLogP3.77
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze N-ethyl-6-(trifluoromethyl)pyridin-3-amine;4-methylbenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-(trifluoromethyl)pyridin-3-amine;4-methylbenzenesulfonic acid?
The IUPAC name of N-ethyl-6-(trifluoromethyl)pyridin-3-amine;4-methylbenzenesulfonic acid (CID 174705204) is N-ethyl-6-(trifluoromethyl)pyridin-3-amine;4-methylbenzenesulfonic acid.
What is the SMILES notation for N-ethyl-6-(trifluoromethyl)pyridin-3-amine;4-methylbenzenesulfonic acid?
The canonical SMILES for N-ethyl-6-(trifluoromethyl)pyridin-3-amine;4-methylbenzenesulfonic acid is CCNc1ccc(C(F)(F)F)nc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of N-ethyl-6-(trifluoromethyl)pyridin-3-amine;4-methylbenzenesulfonic acid?
The InChIKey is HLYMNXPIZNHPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2.C7H8O3S/c1-2-12-6-3-4-7(13-5-6)8(9,10)11;1-6-2-4-7(5-3-6)11(8,9)10/h3-5,12H,2H2,1H3;2-5H,1H3,(H,8,9,10).
What are the key properties of N-ethyl-6-(trifluoromethyl)pyridin-3-amine;4-methylbenzenesulfonic acid?
N-ethyl-6-(trifluoromethyl)pyridin-3-amine;4-methylbenzenesulfonic acid has a molecular weight of 362.37 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-(trifluoromethyl)pyridin-3-amine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 174705204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).