2-methyl-N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]methyl]propan-2-amine

C12H21F3N4O — CID 66194001

IUPAC2-methyl-N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]methyl]propan-2-amine
SMILESCC(C)(C)NCc1cn(CCCOCC(F)(F)F)nn1
InChIInChI=1S/C12H21F3N4O/c1-11(2,3)16-7-10-8-19(18-17-10)5-4-6-20-9-12(13,14)15/h8,16H,4-7,9H2,1-3H3
InChIKeyLKYFQWNGQCXSBT-UHFFFAOYSA-N
MW294.32 g/mol
LogP2.14
Rot. Bonds7

About 2-methyl-N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]methyl]propan-2-amine

2-methyl-N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]methyl]propan-2-amine (PubChem CID 66194001) has the molecular formula C12H21F3N4O and a molecular weight of 294.32 g/mol. Its IUPAC name is 2-methyl-N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound Name2-methyl-N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]methyl]propan-2-amine
PubChem CID66194001
Molecular FormulaC12H21F3N4O
Molecular Weight294.32 g/mol
Exact Mass294.17
IUPAC Name2-methyl-N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]methyl]propan-2-amine
SMILESCC(C)(C)NCc1cn(CCCOCC(F)(F)F)nn1
InChIInChI=1S/C12H21F3N4O/c1-11(2,3)16-7-10-8-19(18-17-10)5-4-6-20-9-12(13,14)15/h8,16H,4-7,9H2,1-3H3
InChIKeyLKYFQWNGQCXSBT-UHFFFAOYSA-N
XLogP2.14
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]methyl]propan-2-amine?
The IUPAC name of 2-methyl-N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]methyl]propan-2-amine (CID 66194001) is 2-methyl-N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for 2-methyl-N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for 2-methyl-N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]methyl]propan-2-amine is CC(C)(C)NCc1cn(CCCOCC(F)(F)F)nn1.
What is the InChIKey of 2-methyl-N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]methyl]propan-2-amine?
The InChIKey is LKYFQWNGQCXSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N4O/c1-11(2,3)16-7-10-8-19(18-17-10)5-4-6-20-9-12(13,14)15/h8,16H,4-7,9H2,1-3H3.
What are the key properties of 2-methyl-N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]methyl]propan-2-amine?
2-methyl-N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]methyl]propan-2-amine has a molecular weight of 294.32 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 66194001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).