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

C9H15F3N4O — CID 105359653

IUPAC1-[1-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazol-3-yl]ethanamine
SMILESCC(N)c1ncn(CCCOCC(F)(F)F)n1
InChIInChI=1S/C9H15F3N4O/c1-7(13)8-14-6-16(15-8)3-2-4-17-5-9(10,11)12/h6-7H,2-5,13H2,1H3
InChIKeyUPUNOIFOGADJFI-UHFFFAOYSA-N
MW252.24 g/mol
LogP1.27
Rot. Bonds6

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

1-[1-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazol-3-yl]ethanamine (PubChem CID 105359653) has the molecular formula C9H15F3N4O and a molecular weight of 252.24 g/mol. Its IUPAC name is 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name1-[1-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazol-3-yl]ethanamine
PubChem CID105359653
Molecular FormulaC9H15F3N4O
Molecular Weight252.24 g/mol
Exact Mass252.12
IUPAC Name1-[1-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazol-3-yl]ethanamine
SMILESCC(N)c1ncn(CCCOCC(F)(F)F)n1
InChIInChI=1S/C9H15F3N4O/c1-7(13)8-14-6-16(15-8)3-2-4-17-5-9(10,11)12/h6-7H,2-5,13H2,1H3
InChIKeyUPUNOIFOGADJFI-UHFFFAOYSA-N
XLogP1.27
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 51.27
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-[1-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazol-3-yl]ethanamine (CID 105359653) is 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazol-3-yl]ethanamine is CC(N)c1ncn(CCCOCC(F)(F)F)n1.
What is the InChIKey of 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is UPUNOIFOGADJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4O/c1-7(13)8-14-6-16(15-8)3-2-4-17-5-9(10,11)12/h6-7H,2-5,13H2,1H3.
What are the key properties of 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazol-3-yl]ethanamine?
1-[1-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 252.24 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 105359653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).