2-[4-[(3,3,3-trifluoropropylamino)methyl]triazol-1-yl]ethanol

C8H13F3N4O — CID 66268125

IUPAC2-[4-[(3,3,3-trifluoropropylamino)methyl]triazol-1-yl]ethanol
SMILESOCCn1cc(CNCCC(F)(F)F)nn1
InChIInChI=1S/C8H13F3N4O/c9-8(10,11)1-2-12-5-7-6-15(3-4-16)14-13-7/h6,12,16H,1-5H2
InChIKeyACEQNLMDENIDLF-UHFFFAOYSA-N
MW238.21 g/mol
LogP0.31
Rot. Bonds6

About 2-[4-[(3,3,3-trifluoropropylamino)methyl]triazol-1-yl]ethanol

2-[4-[(3,3,3-trifluoropropylamino)methyl]triazol-1-yl]ethanol (PubChem CID 66268125) has the molecular formula C8H13F3N4O and a molecular weight of 238.21 g/mol. Its IUPAC name is 2-[4-[(3,3,3-trifluoropropylamino)methyl]triazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(3,3,3-trifluoropropylamino)methyl]triazol-1-yl]ethanol
PubChem CID66268125
Molecular FormulaC8H13F3N4O
Molecular Weight238.21 g/mol
Exact Mass238.10
IUPAC Name2-[4-[(3,3,3-trifluoropropylamino)methyl]triazol-1-yl]ethanol
SMILESOCCn1cc(CNCCC(F)(F)F)nn1
InChIInChI=1S/C8H13F3N4O/c9-8(10,11)1-2-12-5-7-6-15(3-4-16)14-13-7/h6,12,16H,1-5H2
InChIKeyACEQNLMDENIDLF-UHFFFAOYSA-N
XLogP0.31
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 50.31
H-Bond Donors ≤ 52
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 2-[4-[(3,3,3-trifluoropropylamino)methyl]triazol-1-yl]ethanol?
The IUPAC name of 2-[4-[(3,3,3-trifluoropropylamino)methyl]triazol-1-yl]ethanol (CID 66268125) is 2-[4-[(3,3,3-trifluoropropylamino)methyl]triazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[(3,3,3-trifluoropropylamino)methyl]triazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[(3,3,3-trifluoropropylamino)methyl]triazol-1-yl]ethanol is OCCn1cc(CNCCC(F)(F)F)nn1.
What is the InChIKey of 2-[4-[(3,3,3-trifluoropropylamino)methyl]triazol-1-yl]ethanol?
The InChIKey is ACEQNLMDENIDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4O/c9-8(10,11)1-2-12-5-7-6-15(3-4-16)14-13-7/h6,12,16H,1-5H2.
What are the key properties of 2-[4-[(3,3,3-trifluoropropylamino)methyl]triazol-1-yl]ethanol?
2-[4-[(3,3,3-trifluoropropylamino)methyl]triazol-1-yl]ethanol has a molecular weight of 238.21 g/mol, XLogP of 0.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,3,3-trifluoropropylamino)methyl]triazol-1-yl]ethanol is sourced from PubChem (CID 66268125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).