1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]ethanamine

C8H14F2N4O — CID 103150843

IUPAC1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]ethanamine
SMILESCC(N)c1n[nH]c(CCOCC(F)F)n1
InChIInChI=1S/C8H14F2N4O/c1-5(11)8-12-7(13-14-8)2-3-15-4-6(9)10/h5-6H,2-4,11H2,1H3,(H,12,13,14)
InChIKeyBPWRWPANIDXZRC-UHFFFAOYSA-N
MW220.22 g/mol
LogP0.65
Rot. Bonds6

About 1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]ethanamine

1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]ethanamine (PubChem CID 103150843) has the molecular formula C8H14F2N4O and a molecular weight of 220.22 g/mol. Its IUPAC name is 1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]ethanamine
PubChem CID103150843
Molecular FormulaC8H14F2N4O
Molecular Weight220.22 g/mol
Exact Mass220.11
IUPAC Name1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]ethanamine
SMILESCC(N)c1n[nH]c(CCOCC(F)F)n1
InChIInChI=1S/C8H14F2N4O/c1-5(11)8-12-7(13-14-8)2-3-15-4-6(9)10/h5-6H,2-4,11H2,1H3,(H,12,13,14)
InChIKeyBPWRWPANIDXZRC-UHFFFAOYSA-N
XLogP0.65
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 50.65
H-Bond Donors ≤ 52
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 1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]ethanamine (CID 103150843) is 1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]ethanamine is CC(N)c1n[nH]c(CCOCC(F)F)n1.
What is the InChIKey of 1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is BPWRWPANIDXZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F2N4O/c1-5(11)8-12-7(13-14-8)2-3-15-4-6(9)10/h5-6H,2-4,11H2,1H3,(H,12,13,14).
What are the key properties of 1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]ethanamine?
1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 220.22 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(2,2-difluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 103150843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).