1,1,1-trifluoro-3-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]propan-2-ol

C₉H₁₅F₃N₄O₂ — CID 114093114

About 1,1,1-trifluoro-3-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]propan-2-ol

1,1,1-trifluoro-3-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]propan-2-ol (PubChem CID 114093114) has the molecular formula C₉H₁₅F₃N₄O₂ and a molecular weight of 268.24 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]propan-2-ol.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-3-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]propan-2-ol
• PubChem CID: 114093114
• Molecular Formula: C₉H₁₅F₃N₄O₂
• Molecular Weight: 268.24 g/mol
• Exact Mass: 268.11
• IUPAC Name: 1,1,1-trifluoro-3-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]propan-2-ol
• SMILES: OCCCn1cc(CNCC(O)C(F)(F)F)nn1
• InChI: InChI=1S/C9H15F3N4O2/c10-9(11,12)8(18)5-13-4-7-6-16(15-14-7)2-1-3-17/h6,8,13,17-18H,1-5H2
• InChIKey: PBECLIJBZBLJHI-UHFFFAOYSA-N
• XLogP: -0.33
• TPSA: 83.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	268.24
LogP ≤ 5	-0.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]propan-2-ol?

The IUPAC name of 1,1,1-trifluoro-3-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]propan-2-ol (CID 114093114) is 1,1,1-trifluoro-3-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]propan-2-ol.

What is the SMILES notation for 1,1,1-trifluoro-3-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]propan-2-ol?

The canonical SMILES for 1,1,1-trifluoro-3-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]propan-2-ol is OCCCn1cc(CNCC(O)C(F)(F)F)nn1.

What is the InChIKey of 1,1,1-trifluoro-3-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]propan-2-ol?

The InChIKey is PBECLIJBZBLJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4O2/c10-9(11,12)8(18)5-13-4-7-6-16(15-14-7)2-1-3-17/h6,8,13,17-18H,1-5H2.

What are the key properties of 1,1,1-trifluoro-3-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]propan-2-ol?

1,1,1-trifluoro-3-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]propan-2-ol has a molecular weight of 268.24 g/mol, XLogP of -0.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-3-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]propan-2-ol is sourced from PubChem (CID 114093114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 114093114 — identifiers, structure, computed properties (public domain)

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