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

C13H26F3NO3 — CID 60729629

IUPAC1-(4-methylpentan-2-yloxy)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol
SMILESCC(C)CC(C)OCC(O)CNCCOCC(F)(F)F
InChIInChI=1S/C13H26F3NO3/c1-10(2)6-11(3)20-8-12(18)7-17-4-5-19-9-13(14,15)16/h10-12,17-18H,4-9H2,1-3H3
InChIKeyYACUHPKGXSQIHX-UHFFFAOYSA-N
MW301.35 g/mol
LogP1.97
Rot. Bonds11

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

1-(4-methylpentan-2-yloxy)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol (PubChem CID 60729629) has the molecular formula C13H26F3NO3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 1-(4-methylpentan-2-yloxy)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol.

Molecular Properties

Compound Name1-(4-methylpentan-2-yloxy)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol
PubChem CID60729629
Molecular FormulaC13H26F3NO3
Molecular Weight301.35 g/mol
Exact Mass301.19
IUPAC Name1-(4-methylpentan-2-yloxy)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol
SMILESCC(C)CC(C)OCC(O)CNCCOCC(F)(F)F
InChIInChI=1S/C13H26F3NO3/c1-10(2)6-11(3)20-8-12(18)7-17-4-5-19-9-13(14,15)16/h10-12,17-18H,4-9H2,1-3H3
InChIKeyYACUHPKGXSQIHX-UHFFFAOYSA-N
XLogP1.97
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
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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Related Compounds

(3S,4R,5R)-3-(difluoromethyl)-5-pentan-2-yloxypiperidin-4-ol
CID 126647342
1-(Propylamino)-3-(2,2,2-trifluoroethoxy)propan-2-ol
CID 43166140
1-(Propylamino)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-ol
CID 43166269
1-(2-Methylpropoxy)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol
CID 55031739
1-Hexoxy-3-(3,3,3-trifluoropropylamino)propan-2-ol
CID 55173980
1-(2-Ethoxyethoxy)-3-(2,2,2-trifluoroethylamino)propan-2-ol
CID 60632384
1-(2-Methylpropoxy)-3-(2,2,2-trifluoroethylamino)propan-2-ol
CID 60632385
1-(2-Propan-2-yloxyethoxy)-3-(2,2,2-trifluoroethylamino)propan-2-ol
CID 60632508
1-(4-Methylcyclohexyl)oxy-3-(2,2,2-trifluoroethylamino)propan-2-ol
CID 60632509
1-(2-Butoxyethoxy)-3-(2,2,2-trifluoroethylamino)propan-2-ol
CID 60632595
1-Hexoxy-3-(2,2,2-trifluoroethylamino)propan-2-ol
CID 60632636
1-(2-Ethylhexoxy)-3-(2,2,2-trifluoroethylamino)propan-2-ol
CID 60632637

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpentan-2-yloxy)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol?
The IUPAC name of 1-(4-methylpentan-2-yloxy)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol (CID 60729629) is 1-(4-methylpentan-2-yloxy)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol.
What is the SMILES notation for 1-(4-methylpentan-2-yloxy)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol?
The canonical SMILES for 1-(4-methylpentan-2-yloxy)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol is CC(C)CC(C)OCC(O)CNCCOCC(F)(F)F.
What is the InChIKey of 1-(4-methylpentan-2-yloxy)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol?
The InChIKey is YACUHPKGXSQIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26F3NO3/c1-10(2)6-11(3)20-8-12(18)7-17-4-5-19-9-13(14,15)16/h10-12,17-18H,4-9H2,1-3H3.
What are the key properties of 1-(4-methylpentan-2-yloxy)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol?
1-(4-methylpentan-2-yloxy)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol has a molecular weight of 301.35 g/mol, XLogP of 1.97, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpentan-2-yloxy)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol is sourced from PubChem (CID 60729629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).