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

C7H11F3N4O — CID 62952236

IUPAC[1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine
SMILESNCc1ncn(CCOCC(F)(F)F)n1
InChIInChI=1S/C7H11F3N4O/c8-7(9,10)4-15-2-1-14-5-12-6(3-11)13-14/h5H,1-4,11H2
InChIKeyPKHGKGIKRAJQPP-UHFFFAOYSA-N
MW224.19 g/mol
LogP0.32
Rot. Bonds5

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

[1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine (PubChem CID 62952236) has the molecular formula C7H11F3N4O and a molecular weight of 224.19 g/mol. Its IUPAC name is [1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine
PubChem CID62952236
Molecular FormulaC7H11F3N4O
Molecular Weight224.19 g/mol
Exact Mass224.09
IUPAC Name[1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine
SMILESNCc1ncn(CCOCC(F)(F)F)n1
InChIInChI=1S/C7H11F3N4O/c8-7(9,10)4-15-2-1-14-5-12-6(3-11)13-14/h5H,1-4,11H2
InChIKeyPKHGKGIKRAJQPP-UHFFFAOYSA-N
XLogP0.32
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.19
LogP ≤ 50.32
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-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine (CID 62952236) is [1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine is NCc1ncn(CCOCC(F)(F)F)n1.
What is the InChIKey of [1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine?
The InChIKey is PKHGKGIKRAJQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N4O/c8-7(9,10)4-15-2-1-14-5-12-6(3-11)13-14/h5H,1-4,11H2.
What are the key properties of [1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine?
[1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine has a molecular weight of 224.19 g/mol, XLogP of 0.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 62952236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).