2-N-ethyl-6-N-[(2-methylthiolan-2-yl)methyl]-4-(trifluoromethyl)pyridine-2,6-diamine

C14H20F3N3S — CID 102718971

IUPAC2-N-ethyl-6-N-[(2-methylthiolan-2-yl)methyl]-4-(trifluoromethyl)pyridine-2,6-diamine
SMILESCCNc1cc(C(F)(F)F)cc(NCC2(C)CCCS2)n1
InChIInChI=1S/C14H20F3N3S/c1-3-18-11-7-10(14(15,16)17)8-12(20-11)19-9-13(2)5-4-6-21-13/h7-8H,3-6,9H2,1-2H3,(H2,18,19,20)
InChIKeyIFRAVYNBTGOLOK-UHFFFAOYSA-N
MW319.40 g/mol
LogP4.23
Rot. Bonds5

About 2-N-ethyl-6-N-[(2-methylthiolan-2-yl)methyl]-4-(trifluoromethyl)pyridine-2,6-diamine

2-N-ethyl-6-N-[(2-methylthiolan-2-yl)methyl]-4-(trifluoromethyl)pyridine-2,6-diamine (PubChem CID 102718971) has the molecular formula C14H20F3N3S and a molecular weight of 319.40 g/mol. Its IUPAC name is 2-N-ethyl-6-N-[(2-methylthiolan-2-yl)methyl]-4-(trifluoromethyl)pyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-ethyl-6-N-[(2-methylthiolan-2-yl)methyl]-4-(trifluoromethyl)pyridine-2,6-diamine
PubChem CID102718971
Molecular FormulaC14H20F3N3S
Molecular Weight319.40 g/mol
Exact Mass319.13
IUPAC Name2-N-ethyl-6-N-[(2-methylthiolan-2-yl)methyl]-4-(trifluoromethyl)pyridine-2,6-diamine
SMILESCCNc1cc(C(F)(F)F)cc(NCC2(C)CCCS2)n1
InChIInChI=1S/C14H20F3N3S/c1-3-18-11-7-10(14(15,16)17)8-12(20-11)19-9-13(2)5-4-6-21-13/h7-8H,3-6,9H2,1-2H3,(H2,18,19,20)
InChIKeyIFRAVYNBTGOLOK-UHFFFAOYSA-N
XLogP4.23
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 54.23
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-methylthiolan-2-yl)methyl]-4-(trifluoromethyl)pyridine-2,6-diamine?
The IUPAC name of 2-N-ethyl-6-N-[(2-methylthiolan-2-yl)methyl]-4-(trifluoromethyl)pyridine-2,6-diamine (CID 102718971) is 2-N-ethyl-6-N-[(2-methylthiolan-2-yl)methyl]-4-(trifluoromethyl)pyridine-2,6-diamine.
What is the SMILES notation for 2-N-ethyl-6-N-[(2-methylthiolan-2-yl)methyl]-4-(trifluoromethyl)pyridine-2,6-diamine?
The canonical SMILES for 2-N-ethyl-6-N-[(2-methylthiolan-2-yl)methyl]-4-(trifluoromethyl)pyridine-2,6-diamine is CCNc1cc(C(F)(F)F)cc(NCC2(C)CCCS2)n1.
What is the InChIKey of 2-N-ethyl-6-N-[(2-methylthiolan-2-yl)methyl]-4-(trifluoromethyl)pyridine-2,6-diamine?
The InChIKey is IFRAVYNBTGOLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3S/c1-3-18-11-7-10(14(15,16)17)8-12(20-11)19-9-13(2)5-4-6-21-13/h7-8H,3-6,9H2,1-2H3,(H2,18,19,20).
What are the key properties of 2-N-ethyl-6-N-[(2-methylthiolan-2-yl)methyl]-4-(trifluoromethyl)pyridine-2,6-diamine?
2-N-ethyl-6-N-[(2-methylthiolan-2-yl)methyl]-4-(trifluoromethyl)pyridine-2,6-diamine has a molecular weight of 319.40 g/mol, XLogP of 4.23, 5 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-methylthiolan-2-yl)methyl]-4-(trifluoromethyl)pyridine-2,6-diamine is sourced from PubChem (CID 102718971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).