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

C8H13F3N4O — CID 103150846

IUPAC2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]ethanamine
SMILESNCCc1nc(CCOCC(F)(F)F)n[nH]1
InChIInChI=1S/C8H13F3N4O/c9-8(10,11)5-16-4-2-7-13-6(1-3-12)14-15-7/h1-5,12H2,(H,13,14,15)
InChIKeyKOWXHBSXNXAYHD-UHFFFAOYSA-N
MW238.21 g/mol
LogP0.43
Rot. Bonds6

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

2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]ethanamine (PubChem CID 103150846) has the molecular formula C8H13F3N4O and a molecular weight of 238.21 g/mol. Its IUPAC name is 2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]ethanamine.

Molecular Properties

Compound Name2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]ethanamine
PubChem CID103150846
Molecular FormulaC8H13F3N4O
Molecular Weight238.21 g/mol
Exact Mass238.10
IUPAC Name2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]ethanamine
SMILESNCCc1nc(CCOCC(F)(F)F)n[nH]1
InChIInChI=1S/C8H13F3N4O/c9-8(10,11)5-16-4-2-7-13-6(1-3-12)14-15-7/h1-5,12H2,(H,13,14,15)
InChIKeyKOWXHBSXNXAYHD-UHFFFAOYSA-N
XLogP0.43
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 50.43
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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Related Compounds

N-methyl-2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 84033958
1-(3-methoxypropyl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hydrazine
CID 90063970
2,2-difluoro-2-(3-methyl-1H-1,2,4-triazol-5-yl)ethan-1-amine
CID 119031866
ethane;1-(3-methoxypropyl)-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hydrazine
CID 144561783
N-methyl-2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethanamine;molecular hydrogen
CID 178724351
2-methylpropane;2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 178726611
2-[3-(Trifluoromethyl)-1H-1,2,4-triazol-5-YL]ethan-1-amine
CID 55263776
2-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]ethanamine
CID 62950745
3-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine
CID 62952277
3-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propan-1-amine
CID 66487158
2-[5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-3-yl]ethanamine
CID 79964263
3-[3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-5-yl]propan-1-amine
CID 79964349

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]ethanamine?
The IUPAC name of 2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]ethanamine (CID 103150846) is 2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]ethanamine.
What is the SMILES notation for 2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]ethanamine?
The canonical SMILES for 2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]ethanamine is NCCc1nc(CCOCC(F)(F)F)n[nH]1.
What is the InChIKey of 2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]ethanamine?
The InChIKey is KOWXHBSXNXAYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4O/c9-8(10,11)5-16-4-2-7-13-6(1-3-12)14-15-7/h1-5,12H2,(H,13,14,15).
What are the key properties of 2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]ethanamine?
2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]ethanamine has a molecular weight of 238.21 g/mol, XLogP of 0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]ethanamine is sourced from PubChem (CID 103150846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).