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

C14H28F3NO2 — CID 115518908

IUPAC1-(4-methylpentan-2-yloxy)-3-(5,5,5-trifluoropentylamino)propan-2-ol
SMILESCC(C)CC(C)OCC(O)CNCCCCC(F)(F)F
InChIInChI=1S/C14H28F3NO2/c1-11(2)8-12(3)20-10-13(19)9-18-7-5-4-6-14(15,16)17/h11-13,18-19H,4-10H2,1-3H3
InChIKeyDONCVTOISKOMER-UHFFFAOYSA-N
MW299.38 g/mol
LogP3.12
Rot. Bonds11

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

1-(4-methylpentan-2-yloxy)-3-(5,5,5-trifluoropentylamino)propan-2-ol (PubChem CID 115518908) has the molecular formula C14H28F3NO2 and a molecular weight of 299.38 g/mol. Its IUPAC name is 1-(4-methylpentan-2-yloxy)-3-(5,5,5-trifluoropentylamino)propan-2-ol.

Molecular Properties

Compound Name1-(4-methylpentan-2-yloxy)-3-(5,5,5-trifluoropentylamino)propan-2-ol
PubChem CID115518908
Molecular FormulaC14H28F3NO2
Molecular Weight299.38 g/mol
Exact Mass299.21
IUPAC Name1-(4-methylpentan-2-yloxy)-3-(5,5,5-trifluoropentylamino)propan-2-ol
SMILESCC(C)CC(C)OCC(O)CNCCCCC(F)(F)F
InChIInChI=1S/C14H28F3NO2/c1-11(2)8-12(3)20-10-13(19)9-18-7-5-4-6-14(15,16)17/h11-13,18-19H,4-10H2,1-3H3
InChIKeyDONCVTOISKOMER-UHFFFAOYSA-N
XLogP3.12
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpentan-2-yloxy)-3-(5,5,5-trifluoropentylamino)propan-2-ol?
The IUPAC name of 1-(4-methylpentan-2-yloxy)-3-(5,5,5-trifluoropentylamino)propan-2-ol (CID 115518908) is 1-(4-methylpentan-2-yloxy)-3-(5,5,5-trifluoropentylamino)propan-2-ol.
What is the SMILES notation for 1-(4-methylpentan-2-yloxy)-3-(5,5,5-trifluoropentylamino)propan-2-ol?
The canonical SMILES for 1-(4-methylpentan-2-yloxy)-3-(5,5,5-trifluoropentylamino)propan-2-ol is CC(C)CC(C)OCC(O)CNCCCCC(F)(F)F.
What is the InChIKey of 1-(4-methylpentan-2-yloxy)-3-(5,5,5-trifluoropentylamino)propan-2-ol?
The InChIKey is DONCVTOISKOMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28F3NO2/c1-11(2)8-12(3)20-10-13(19)9-18-7-5-4-6-14(15,16)17/h11-13,18-19H,4-10H2,1-3H3.
What are the key properties of 1-(4-methylpentan-2-yloxy)-3-(5,5,5-trifluoropentylamino)propan-2-ol?
1-(4-methylpentan-2-yloxy)-3-(5,5,5-trifluoropentylamino)propan-2-ol has a molecular weight of 299.38 g/mol, XLogP of 3.12, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpentan-2-yloxy)-3-(5,5,5-trifluoropentylamino)propan-2-ol is sourced from PubChem (CID 115518908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).