1-(4-methylpentoxy)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol

C13H26F3NO3 — CID 60729581

IUPAC1-(4-methylpentoxy)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol
SMILESCC(C)CCCOCC(O)CNCCOCC(F)(F)F
InChIInChI=1S/C13H26F3NO3/c1-11(2)4-3-6-19-9-12(18)8-17-5-7-20-10-13(14,15)16/h11-12,17-18H,3-10H2,1-2H3
InChIKeyMHGHDAGBMOUNOQ-UHFFFAOYSA-N
MW301.35 g/mol
LogP1.97
Rot. Bonds12

About 1-(4-methylpentoxy)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol

1-(4-methylpentoxy)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol (PubChem CID 60729581) has the molecular formula C13H26F3NO3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 1-(4-methylpentoxy)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol.

Molecular Properties

Compound Name1-(4-methylpentoxy)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol
PubChem CID60729581
Molecular FormulaC13H26F3NO3
Molecular Weight301.35 g/mol
Exact Mass301.19
IUPAC Name1-(4-methylpentoxy)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol
SMILESCC(C)CCCOCC(O)CNCCOCC(F)(F)F
InChIInChI=1S/C13H26F3NO3/c1-11(2)4-3-6-19-9-12(18)8-17-5-7-20-10-13(14,15)16/h11-12,17-18H,3-10H2,1-2H3
InChIKeyMHGHDAGBMOUNOQ-UHFFFAOYSA-N
XLogP1.97
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-methylpentoxy)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol?
The IUPAC name of 1-(4-methylpentoxy)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol (CID 60729581) is 1-(4-methylpentoxy)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol.
What is the SMILES notation for 1-(4-methylpentoxy)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol?
The canonical SMILES for 1-(4-methylpentoxy)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol is CC(C)CCCOCC(O)CNCCOCC(F)(F)F.
What is the InChIKey of 1-(4-methylpentoxy)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol?
The InChIKey is MHGHDAGBMOUNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26F3NO3/c1-11(2)4-3-6-19-9-12(18)8-17-5-7-20-10-13(14,15)16/h11-12,17-18H,3-10H2,1-2H3.
What are the key properties of 1-(4-methylpentoxy)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol?
1-(4-methylpentoxy)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol has a molecular weight of 301.35 g/mol, XLogP of 1.97, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpentoxy)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol is sourced from PubChem (CID 60729581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).