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

C9H15F3N4O2 — CID 114093114

IUPAC1,1,1-trifluoro-3-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]propan-2-ol
SMILESOCCCn1cc(CNCC(O)C(F)(F)F)nn1
InChIInChI=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
InChIKeyPBECLIJBZBLJHI-UHFFFAOYSA-N
MW268.24 g/mol
LogP-0.33
Rot. Bonds7

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 Name1,1,1-trifluoro-3-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]propan-2-ol
PubChem CID114093114
Molecular FormulaC9H15F3N4O2
Molecular Weight268.24 g/mol
Exact Mass268.11
IUPAC Name1,1,1-trifluoro-3-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]propan-2-ol
SMILESOCCCn1cc(CNCC(O)C(F)(F)F)nn1
InChIInChI=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
InChIKeyPBECLIJBZBLJHI-UHFFFAOYSA-N
XLogP-0.33
TPSA83.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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).