[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]methanamine

C8H13F3N4O — CID 62055315

IUPAC[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]methanamine
SMILESNCc1cn(CCCOCC(F)(F)F)nn1
InChIInChI=1S/C8H13F3N4O/c9-8(10,11)6-16-3-1-2-15-5-7(4-12)13-14-15/h5H,1-4,6,12H2
InChIKeyRFNRNISERHNPLI-UHFFFAOYSA-N
MW238.21 g/mol
LogP0.71
Rot. Bonds6

About [1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]methanamine

[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]methanamine (PubChem CID 62055315) has the molecular formula C8H13F3N4O and a molecular weight of 238.21 g/mol. Its IUPAC name is [1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]methanamine
PubChem CID62055315
Molecular FormulaC8H13F3N4O
Molecular Weight238.21 g/mol
Exact Mass238.10
IUPAC Name[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]methanamine
SMILESNCc1cn(CCCOCC(F)(F)F)nn1
InChIInChI=1S/C8H13F3N4O/c9-8(10,11)6-16-3-1-2-15-5-7(4-12)13-14-15/h5H,1-4,6,12H2
InChIKeyRFNRNISERHNPLI-UHFFFAOYSA-N
XLogP0.71
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 50.71
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 [1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]methanamine?
The IUPAC name of [1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]methanamine (CID 62055315) is [1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]methanamine.
What is the SMILES notation for [1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]methanamine?
The canonical SMILES for [1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]methanamine is NCc1cn(CCCOCC(F)(F)F)nn1.
What is the InChIKey of [1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]methanamine?
The InChIKey is RFNRNISERHNPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4O/c9-8(10,11)6-16-3-1-2-15-5-7(4-12)13-14-15/h5H,1-4,6,12H2.
What are the key properties of [1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]methanamine?
[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]methanamine has a molecular weight of 238.21 g/mol, XLogP of 0.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]methanamine is sourced from PubChem (CID 62055315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).