N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2,2,2-trifluoroethanamine

C8H13F3N4 — CID 62566647

IUPACN-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2,2,2-trifluoroethanamine
SMILESCc1nc(C)n(CCNCC(F)(F)F)n1
InChIInChI=1S/C8H13F3N4/c1-6-13-7(2)15(14-6)4-3-12-5-8(9,10)11/h12H,3-5H2,1-2H3
InChIKeyUDIHWRHACQHCAD-UHFFFAOYSA-N
MW222.21 g/mol
LogP1.05
Rot. Bonds4

About N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2,2,2-trifluoroethanamine

N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2,2,2-trifluoroethanamine (PubChem CID 62566647) has the molecular formula C8H13F3N4 and a molecular weight of 222.21 g/mol. Its IUPAC name is N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2,2,2-trifluoroethanamine
PubChem CID62566647
Molecular FormulaC8H13F3N4
Molecular Weight222.21 g/mol
Exact Mass222.11
IUPAC NameN-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2,2,2-trifluoroethanamine
SMILESCc1nc(C)n(CCNCC(F)(F)F)n1
InChIInChI=1S/C8H13F3N4/c1-6-13-7(2)15(14-6)4-3-12-5-8(9,10)11/h12H,3-5H2,1-2H3
InChIKeyUDIHWRHACQHCAD-UHFFFAOYSA-N
XLogP1.05
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2,2,2-trifluoroethanamine (CID 62566647) is N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2,2,2-trifluoroethanamine is Cc1nc(C)n(CCNCC(F)(F)F)n1.
What is the InChIKey of N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2,2,2-trifluoroethanamine?
The InChIKey is UDIHWRHACQHCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4/c1-6-13-7(2)15(14-6)4-3-12-5-8(9,10)11/h12H,3-5H2,1-2H3.
What are the key properties of N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2,2,2-trifluoroethanamine?
N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2,2,2-trifluoroethanamine has a molecular weight of 222.21 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 62566647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).