2-N-ethyl-6-N-(2-methylsulfinylpropyl)-4-(trifluoromethyl)pyridine-2,6-diamine

C12H18F3N3OS — CID 102719293

IUPAC2-N-ethyl-6-N-(2-methylsulfinylpropyl)-4-(trifluoromethyl)pyridine-2,6-diamine
SMILESCCNc1cc(C(F)(F)F)cc(NCC(C)S(C)=O)n1
InChIInChI=1S/C12H18F3N3OS/c1-4-16-10-5-9(12(13,14)15)6-11(18-10)17-7-8(2)20(3)19/h5-6,8H,4,7H2,1-3H3,(H2,16,17,18)
InChIKeyIRLUJYTUCFOFBD-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.71
Rot. Bonds6

About 2-N-ethyl-6-N-(2-methylsulfinylpropyl)-4-(trifluoromethyl)pyridine-2,6-diamine

2-N-ethyl-6-N-(2-methylsulfinylpropyl)-4-(trifluoromethyl)pyridine-2,6-diamine (PubChem CID 102719293) has the molecular formula C12H18F3N3OS and a molecular weight of 309.36 g/mol. Its IUPAC name is 2-N-ethyl-6-N-(2-methylsulfinylpropyl)-4-(trifluoromethyl)pyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-ethyl-6-N-(2-methylsulfinylpropyl)-4-(trifluoromethyl)pyridine-2,6-diamine
PubChem CID102719293
Molecular FormulaC12H18F3N3OS
Molecular Weight309.36 g/mol
Exact Mass309.11
IUPAC Name2-N-ethyl-6-N-(2-methylsulfinylpropyl)-4-(trifluoromethyl)pyridine-2,6-diamine
SMILESCCNc1cc(C(F)(F)F)cc(NCC(C)S(C)=O)n1
InChIInChI=1S/C12H18F3N3OS/c1-4-16-10-5-9(12(13,14)15)6-11(18-10)17-7-8(2)20(3)19/h5-6,8H,4,7H2,1-3H3,(H2,16,17,18)
InChIKeyIRLUJYTUCFOFBD-UHFFFAOYSA-N
XLogP2.71
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N-ethyl-6-N-(2-methylsulfinylpropyl)-4-(trifluoromethyl)pyridine-2,6-diamine?
The IUPAC name of 2-N-ethyl-6-N-(2-methylsulfinylpropyl)-4-(trifluoromethyl)pyridine-2,6-diamine (CID 102719293) is 2-N-ethyl-6-N-(2-methylsulfinylpropyl)-4-(trifluoromethyl)pyridine-2,6-diamine.
What is the SMILES notation for 2-N-ethyl-6-N-(2-methylsulfinylpropyl)-4-(trifluoromethyl)pyridine-2,6-diamine?
The canonical SMILES for 2-N-ethyl-6-N-(2-methylsulfinylpropyl)-4-(trifluoromethyl)pyridine-2,6-diamine is CCNc1cc(C(F)(F)F)cc(NCC(C)S(C)=O)n1.
What is the InChIKey of 2-N-ethyl-6-N-(2-methylsulfinylpropyl)-4-(trifluoromethyl)pyridine-2,6-diamine?
The InChIKey is IRLUJYTUCFOFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3OS/c1-4-16-10-5-9(12(13,14)15)6-11(18-10)17-7-8(2)20(3)19/h5-6,8H,4,7H2,1-3H3,(H2,16,17,18).
What are the key properties of 2-N-ethyl-6-N-(2-methylsulfinylpropyl)-4-(trifluoromethyl)pyridine-2,6-diamine?
2-N-ethyl-6-N-(2-methylsulfinylpropyl)-4-(trifluoromethyl)pyridine-2,6-diamine has a molecular weight of 309.36 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-ethyl-6-N-(2-methylsulfinylpropyl)-4-(trifluoromethyl)pyridine-2,6-diamine is sourced from PubChem (CID 102719293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).