N-[[1-[2-[ethyl(2,2,2-trifluoroethyl)amino]ethyl]triazol-4-yl]methyl]-2-methylpropan-1-amine

C13H24F3N5 — CID 62427161

IUPACN-[[1-[2-[ethyl(2,2,2-trifluoroethyl)amino]ethyl]triazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCCN(CCn1cc(CNCC(C)C)nn1)CC(F)(F)F
InChIInChI=1S/C13H24F3N5/c1-4-20(10-13(14,15)16)5-6-21-9-12(18-19-21)8-17-7-11(2)3/h9,11,17H,4-8,10H2,1-3H3
InChIKeyYHEIFACWUSODHF-UHFFFAOYSA-N
MW307.36 g/mol
LogP1.91
Rot. Bonds9

About N-[[1-[2-[ethyl(2,2,2-trifluoroethyl)amino]ethyl]triazol-4-yl]methyl]-2-methylpropan-1-amine

N-[[1-[2-[ethyl(2,2,2-trifluoroethyl)amino]ethyl]triazol-4-yl]methyl]-2-methylpropan-1-amine (PubChem CID 62427161) has the molecular formula C13H24F3N5 and a molecular weight of 307.36 g/mol. Its IUPAC name is N-[[1-[2-[ethyl(2,2,2-trifluoroethyl)amino]ethyl]triazol-4-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[1-[2-[ethyl(2,2,2-trifluoroethyl)amino]ethyl]triazol-4-yl]methyl]-2-methylpropan-1-amine
PubChem CID62427161
Molecular FormulaC13H24F3N5
Molecular Weight307.36 g/mol
Exact Mass307.20
IUPAC NameN-[[1-[2-[ethyl(2,2,2-trifluoroethyl)amino]ethyl]triazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCCN(CCn1cc(CNCC(C)C)nn1)CC(F)(F)F
InChIInChI=1S/C13H24F3N5/c1-4-20(10-13(14,15)16)5-6-21-9-12(18-19-21)8-17-7-11(2)3/h9,11,17H,4-8,10H2,1-3H3
InChIKeyYHEIFACWUSODHF-UHFFFAOYSA-N
XLogP1.91
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-[ethyl(2,2,2-trifluoroethyl)amino]ethyl]triazol-4-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[1-[2-[ethyl(2,2,2-trifluoroethyl)amino]ethyl]triazol-4-yl]methyl]-2-methylpropan-1-amine (CID 62427161) is N-[[1-[2-[ethyl(2,2,2-trifluoroethyl)amino]ethyl]triazol-4-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[1-[2-[ethyl(2,2,2-trifluoroethyl)amino]ethyl]triazol-4-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[1-[2-[ethyl(2,2,2-trifluoroethyl)amino]ethyl]triazol-4-yl]methyl]-2-methylpropan-1-amine is CCN(CCn1cc(CNCC(C)C)nn1)CC(F)(F)F.
What is the InChIKey of N-[[1-[2-[ethyl(2,2,2-trifluoroethyl)amino]ethyl]triazol-4-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is YHEIFACWUSODHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3N5/c1-4-20(10-13(14,15)16)5-6-21-9-12(18-19-21)8-17-7-11(2)3/h9,11,17H,4-8,10H2,1-3H3.
What are the key properties of N-[[1-[2-[ethyl(2,2,2-trifluoroethyl)amino]ethyl]triazol-4-yl]methyl]-2-methylpropan-1-amine?
N-[[1-[2-[ethyl(2,2,2-trifluoroethyl)amino]ethyl]triazol-4-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 307.36 g/mol, XLogP of 1.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-[ethyl(2,2,2-trifluoroethyl)amino]ethyl]triazol-4-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 62427161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).