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

C15H28F3NO2 — CID 115518878

IUPAC1-(4-methylcyclohexyl)oxy-3-(5,5,5-trifluoropentylamino)propan-2-ol
SMILESCC1CCC(OCC(O)CNCCCCC(F)(F)F)CC1
InChIInChI=1S/C15H28F3NO2/c1-12-4-6-14(7-5-12)21-11-13(20)10-19-9-3-2-8-15(16,17)18/h12-14,19-20H,2-11H2,1H3
InChIKeyAXIWZDDJTUPLSB-UHFFFAOYSA-N
MW311.39 g/mol
LogP3.26
Rot. Bonds9

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

1-(4-methylcyclohexyl)oxy-3-(5,5,5-trifluoropentylamino)propan-2-ol (PubChem CID 115518878) has the molecular formula C15H28F3NO2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 1-(4-methylcyclohexyl)oxy-3-(5,5,5-trifluoropentylamino)propan-2-ol.

Molecular Properties

Compound Name1-(4-methylcyclohexyl)oxy-3-(5,5,5-trifluoropentylamino)propan-2-ol
PubChem CID115518878
Molecular FormulaC15H28F3NO2
Molecular Weight311.39 g/mol
Exact Mass311.21
IUPAC Name1-(4-methylcyclohexyl)oxy-3-(5,5,5-trifluoropentylamino)propan-2-ol
SMILESCC1CCC(OCC(O)CNCCCCC(F)(F)F)CC1
InChIInChI=1S/C15H28F3NO2/c1-12-4-6-14(7-5-12)21-11-13(20)10-19-9-3-2-8-15(16,17)18/h12-14,19-20H,2-11H2,1H3
InChIKeyAXIWZDDJTUPLSB-UHFFFAOYSA-N
XLogP3.26
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 53.26
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-methylcyclohexyl)oxy-3-(5,5,5-trifluoropentylamino)propan-2-ol?
The IUPAC name of 1-(4-methylcyclohexyl)oxy-3-(5,5,5-trifluoropentylamino)propan-2-ol (CID 115518878) is 1-(4-methylcyclohexyl)oxy-3-(5,5,5-trifluoropentylamino)propan-2-ol.
What is the SMILES notation for 1-(4-methylcyclohexyl)oxy-3-(5,5,5-trifluoropentylamino)propan-2-ol?
The canonical SMILES for 1-(4-methylcyclohexyl)oxy-3-(5,5,5-trifluoropentylamino)propan-2-ol is CC1CCC(OCC(O)CNCCCCC(F)(F)F)CC1.
What is the InChIKey of 1-(4-methylcyclohexyl)oxy-3-(5,5,5-trifluoropentylamino)propan-2-ol?
The InChIKey is AXIWZDDJTUPLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F3NO2/c1-12-4-6-14(7-5-12)21-11-13(20)10-19-9-3-2-8-15(16,17)18/h12-14,19-20H,2-11H2,1H3.
What are the key properties of 1-(4-methylcyclohexyl)oxy-3-(5,5,5-trifluoropentylamino)propan-2-ol?
1-(4-methylcyclohexyl)oxy-3-(5,5,5-trifluoropentylamino)propan-2-ol has a molecular weight of 311.39 g/mol, XLogP of 3.26, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylcyclohexyl)oxy-3-(5,5,5-trifluoropentylamino)propan-2-ol is sourced from PubChem (CID 115518878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).