2,2,2-trifluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine

C7H11F3N4 — CID 63332876

IUPAC2,2,2-trifluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine
SMILESCn1cnnc1CCNCC(F)(F)F
InChIInChI=1S/C7H11F3N4/c1-14-5-12-13-6(14)2-3-11-4-7(8,9)10/h5,11H,2-4H2,1H3
InChIKeyJCOGUHCPEJEQMN-UHFFFAOYSA-N
MW208.19 g/mol
LogP0.51
Rot. Bonds4

About 2,2,2-trifluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine

2,2,2-trifluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine (PubChem CID 63332876) has the molecular formula C7H11F3N4 and a molecular weight of 208.19 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine
PubChem CID63332876
Molecular FormulaC7H11F3N4
Molecular Weight208.19 g/mol
Exact Mass208.09
IUPAC Name2,2,2-trifluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine
SMILESCn1cnnc1CCNCC(F)(F)F
InChIInChI=1S/C7H11F3N4/c1-14-5-12-13-6(14)2-3-11-4-7(8,9)10/h5,11H,2-4H2,1H3
InChIKeyJCOGUHCPEJEQMN-UHFFFAOYSA-N
XLogP0.51
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.19
LogP ≤ 50.51
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 2,2,2-trifluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine?
The IUPAC name of 2,2,2-trifluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine (CID 63332876) is 2,2,2-trifluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine?
The canonical SMILES for 2,2,2-trifluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine is Cn1cnnc1CCNCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine?
The InChIKey is JCOGUHCPEJEQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N4/c1-14-5-12-13-6(14)2-3-11-4-7(8,9)10/h5,11H,2-4H2,1H3.
What are the key properties of 2,2,2-trifluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine?
2,2,2-trifluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine has a molecular weight of 208.19 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine is sourced from PubChem (CID 63332876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).