1-hexoxy-3-(3,3,3-trifluoropropylamino)propan-2-ol

C12H24F3NO2 — CID 55173980

IUPAC1-hexoxy-3-(3,3,3-trifluoropropylamino)propan-2-ol
SMILESCCCCCCOCC(O)CNCCC(F)(F)F
InChIInChI=1S/C12H24F3NO2/c1-2-3-4-5-8-18-10-11(17)9-16-7-6-12(13,14)15/h11,16-17H,2-10H2,1H3
InChIKeyZCRBYESZGPCRSK-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.49
Rot. Bonds11

About 1-hexoxy-3-(3,3,3-trifluoropropylamino)propan-2-ol

1-hexoxy-3-(3,3,3-trifluoropropylamino)propan-2-ol (PubChem CID 55173980) has the molecular formula C12H24F3NO2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 1-hexoxy-3-(3,3,3-trifluoropropylamino)propan-2-ol.

Molecular Properties

Compound Name1-hexoxy-3-(3,3,3-trifluoropropylamino)propan-2-ol
PubChem CID55173980
Molecular FormulaC12H24F3NO2
Molecular Weight271.32 g/mol
Exact Mass271.18
IUPAC Name1-hexoxy-3-(3,3,3-trifluoropropylamino)propan-2-ol
SMILESCCCCCCOCC(O)CNCCC(F)(F)F
InChIInChI=1S/C12H24F3NO2/c1-2-3-4-5-8-18-10-11(17)9-16-7-6-12(13,14)15/h11,16-17H,2-10H2,1H3
InChIKeyZCRBYESZGPCRSK-UHFFFAOYSA-N
XLogP2.49
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.49
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-hexoxy-3-(3,3,3-trifluoropropylamino)propan-2-ol?
The IUPAC name of 1-hexoxy-3-(3,3,3-trifluoropropylamino)propan-2-ol (CID 55173980) is 1-hexoxy-3-(3,3,3-trifluoropropylamino)propan-2-ol.
What is the SMILES notation for 1-hexoxy-3-(3,3,3-trifluoropropylamino)propan-2-ol?
The canonical SMILES for 1-hexoxy-3-(3,3,3-trifluoropropylamino)propan-2-ol is CCCCCCOCC(O)CNCCC(F)(F)F.
What is the InChIKey of 1-hexoxy-3-(3,3,3-trifluoropropylamino)propan-2-ol?
The InChIKey is ZCRBYESZGPCRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24F3NO2/c1-2-3-4-5-8-18-10-11(17)9-16-7-6-12(13,14)15/h11,16-17H,2-10H2,1H3.
What are the key properties of 1-hexoxy-3-(3,3,3-trifluoropropylamino)propan-2-ol?
1-hexoxy-3-(3,3,3-trifluoropropylamino)propan-2-ol has a molecular weight of 271.32 g/mol, XLogP of 2.49, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexoxy-3-(3,3,3-trifluoropropylamino)propan-2-ol is sourced from PubChem (CID 55173980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).