6-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-2,6-diamine

C12H17F3N4 — CID 80647041

IUPAC6-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-2,6-diamine
SMILESNc1cccc(NCC2CCN(CC(F)(F)F)C2)n1
InChIInChI=1S/C12H17F3N4/c13-12(14,15)8-19-5-4-9(7-19)6-17-11-3-1-2-10(16)18-11/h1-3,9H,4-8H2,(H3,16,17,18)
InChIKeyFBIBPDMLYXPADB-UHFFFAOYSA-N
MW274.29 g/mol
LogP1.96
Rot. Bonds4

About 6-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-2,6-diamine

6-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-2,6-diamine (PubChem CID 80647041) has the molecular formula C12H17F3N4 and a molecular weight of 274.29 g/mol. Its IUPAC name is 6-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-2,6-diamine.

Molecular Properties

Compound Name6-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-2,6-diamine
PubChem CID80647041
Molecular FormulaC12H17F3N4
Molecular Weight274.29 g/mol
Exact Mass274.14
IUPAC Name6-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-2,6-diamine
SMILESNc1cccc(NCC2CCN(CC(F)(F)F)C2)n1
InChIInChI=1S/C12H17F3N4/c13-12(14,15)8-19-5-4-9(7-19)6-17-11-3-1-2-10(16)18-11/h1-3,9H,4-8H2,(H3,16,17,18)
InChIKeyFBIBPDMLYXPADB-UHFFFAOYSA-N
XLogP1.96
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-2,6-diamine?
The IUPAC name of 6-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-2,6-diamine (CID 80647041) is 6-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-2,6-diamine.
What is the SMILES notation for 6-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-2,6-diamine?
The canonical SMILES for 6-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-2,6-diamine is Nc1cccc(NCC2CCN(CC(F)(F)F)C2)n1.
What is the InChIKey of 6-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-2,6-diamine?
The InChIKey is FBIBPDMLYXPADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4/c13-12(14,15)8-19-5-4-9(7-19)6-17-11-3-1-2-10(16)18-11/h1-3,9H,4-8H2,(H3,16,17,18).
What are the key properties of 6-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-2,6-diamine?
6-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-2,6-diamine has a molecular weight of 274.29 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridine-2,6-diamine is sourced from PubChem (CID 80647041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).