1-(4-methylpentoxy)-3-(5,5,5-trifluoropentylamino)propan-2-ol

C14H28F3NO2 — CID 115518703

IUPAC1-(4-methylpentoxy)-3-(5,5,5-trifluoropentylamino)propan-2-ol
SMILESCC(C)CCCOCC(O)CNCCCCC(F)(F)F
InChIInChI=1S/C14H28F3NO2/c1-12(2)6-5-9-20-11-13(19)10-18-8-4-3-7-14(15,16)17/h12-13,18-19H,3-11H2,1-2H3
InChIKeyDIJIZKFWKSXIPV-UHFFFAOYSA-N
MW299.38 g/mol
LogP3.12
Rot. Bonds12

About 1-(4-methylpentoxy)-3-(5,5,5-trifluoropentylamino)propan-2-ol

1-(4-methylpentoxy)-3-(5,5,5-trifluoropentylamino)propan-2-ol (PubChem CID 115518703) has the molecular formula C14H28F3NO2 and a molecular weight of 299.38 g/mol. Its IUPAC name is 1-(4-methylpentoxy)-3-(5,5,5-trifluoropentylamino)propan-2-ol.

Molecular Properties

Compound Name1-(4-methylpentoxy)-3-(5,5,5-trifluoropentylamino)propan-2-ol
PubChem CID115518703
Molecular FormulaC14H28F3NO2
Molecular Weight299.38 g/mol
Exact Mass299.21
IUPAC Name1-(4-methylpentoxy)-3-(5,5,5-trifluoropentylamino)propan-2-ol
SMILESCC(C)CCCOCC(O)CNCCCCC(F)(F)F
InChIInChI=1S/C14H28F3NO2/c1-12(2)6-5-9-20-11-13(19)10-18-8-4-3-7-14(15,16)17/h12-13,18-19H,3-11H2,1-2H3
InChIKeyDIJIZKFWKSXIPV-UHFFFAOYSA-N
XLogP3.12
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 53.12
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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Related Compounds

1-(4-methoxybutylamino)-3-(4-methylpentoxy)propan-2-ol
CID 60971092
1-(4-methylpentoxy)-3-[2-(2-methylpropoxy)ethylamino]propan-2-ol
CID 115585726
1-(4-methylpentoxy)-3-(3-methylsulfonylpropylamino)propan-2-ol
CID 54905327
1-(2-cyclobutylethylamino)-3-(4-methylpentoxy)propan-2-ol
CID 113478776
1-ethoxy-3-(5-methylhexylamino)propan-2-ol
CID 115325282
1-(2-aminoethylamino)-3-(7-methyloctoxy)propan-2-ol
CID 175928997
(2R)-1-[2-[[(2R)-2-hydroxy-3-(3-methylbutoxy)propyl]amino]ethylamino]-3-(3-methylbutoxy)propan-2-ol
CID 92759286
methyl 3-[[2-hydroxy-3-(4-methylpentoxy)propyl]amino]propanoate
CID 54935915
1-(4-methylpentoxy)-3-(3-pyrrolidin-1-ylpropylamino)propan-2-ol
CID 60669637
1-ethoxy-3-(4-methylpentylamino)propan-2-ol
CID 63933585
4-[[2-hydroxy-3-(4-methylpentoxy)propyl]amino]-3,3-dimethylbutan-1-ol
CID 106146723
1-(2-methoxyethoxy)-3-(3,3,3-trifluoropropylamino)propan-2-ol
CID 106989915

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpentoxy)-3-(5,5,5-trifluoropentylamino)propan-2-ol?
The IUPAC name of 1-(4-methylpentoxy)-3-(5,5,5-trifluoropentylamino)propan-2-ol (CID 115518703) is 1-(4-methylpentoxy)-3-(5,5,5-trifluoropentylamino)propan-2-ol.
What is the SMILES notation for 1-(4-methylpentoxy)-3-(5,5,5-trifluoropentylamino)propan-2-ol?
The canonical SMILES for 1-(4-methylpentoxy)-3-(5,5,5-trifluoropentylamino)propan-2-ol is CC(C)CCCOCC(O)CNCCCCC(F)(F)F.
What is the InChIKey of 1-(4-methylpentoxy)-3-(5,5,5-trifluoropentylamino)propan-2-ol?
The InChIKey is DIJIZKFWKSXIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28F3NO2/c1-12(2)6-5-9-20-11-13(19)10-18-8-4-3-7-14(15,16)17/h12-13,18-19H,3-11H2,1-2H3.
What are the key properties of 1-(4-methylpentoxy)-3-(5,5,5-trifluoropentylamino)propan-2-ol?
1-(4-methylpentoxy)-3-(5,5,5-trifluoropentylamino)propan-2-ol has a molecular weight of 299.38 g/mol, XLogP of 3.12, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpentoxy)-3-(5,5,5-trifluoropentylamino)propan-2-ol is sourced from PubChem (CID 115518703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).