1-octoxy-3-(2,2,2-trifluoroethylamino)propan-2-ol

C13H26F3NO2 — CID 60632594

IUPAC1-octoxy-3-(2,2,2-trifluoroethylamino)propan-2-ol
SMILESCCCCCCCCOCC(O)CNCC(F)(F)F
InChIInChI=1S/C13H26F3NO2/c1-2-3-4-5-6-7-8-19-10-12(18)9-17-11-13(14,15)16/h12,17-18H,2-11H2,1H3
InChIKeyCLONKIAEQIBSOJ-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.88
Rot. Bonds12

About 1-octoxy-3-(2,2,2-trifluoroethylamino)propan-2-ol

1-octoxy-3-(2,2,2-trifluoroethylamino)propan-2-ol (PubChem CID 60632594) has the molecular formula C13H26F3NO2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 1-octoxy-3-(2,2,2-trifluoroethylamino)propan-2-ol.

Molecular Properties

Compound Name1-octoxy-3-(2,2,2-trifluoroethylamino)propan-2-ol
PubChem CID60632594
Molecular FormulaC13H26F3NO2
Molecular Weight285.35 g/mol
Exact Mass285.19
IUPAC Name1-octoxy-3-(2,2,2-trifluoroethylamino)propan-2-ol
SMILESCCCCCCCCOCC(O)CNCC(F)(F)F
InChIInChI=1S/C13H26F3NO2/c1-2-3-4-5-6-7-8-19-10-12(18)9-17-11-13(14,15)16/h12,17-18H,2-11H2,1H3
InChIKeyCLONKIAEQIBSOJ-UHFFFAOYSA-N
XLogP2.88
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-octoxy-3-(2,2,2-trifluoroethylamino)propan-2-ol?
The IUPAC name of 1-octoxy-3-(2,2,2-trifluoroethylamino)propan-2-ol (CID 60632594) is 1-octoxy-3-(2,2,2-trifluoroethylamino)propan-2-ol.
What is the SMILES notation for 1-octoxy-3-(2,2,2-trifluoroethylamino)propan-2-ol?
The canonical SMILES for 1-octoxy-3-(2,2,2-trifluoroethylamino)propan-2-ol is CCCCCCCCOCC(O)CNCC(F)(F)F.
What is the InChIKey of 1-octoxy-3-(2,2,2-trifluoroethylamino)propan-2-ol?
The InChIKey is CLONKIAEQIBSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26F3NO2/c1-2-3-4-5-6-7-8-19-10-12(18)9-17-11-13(14,15)16/h12,17-18H,2-11H2,1H3.
What are the key properties of 1-octoxy-3-(2,2,2-trifluoroethylamino)propan-2-ol?
1-octoxy-3-(2,2,2-trifluoroethylamino)propan-2-ol has a molecular weight of 285.35 g/mol, XLogP of 2.88, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octoxy-3-(2,2,2-trifluoroethylamino)propan-2-ol is sourced from PubChem (CID 60632594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).