1-(3-methylcyclohexyl)oxy-3-(3,3,3-trifluoropropylamino)propan-2-ol

C13H24F3NO2 — CID 63226774

IUPAC1-(3-methylcyclohexyl)oxy-3-(3,3,3-trifluoropropylamino)propan-2-ol
SMILESCC1CCCC(OCC(O)CNCCC(F)(F)F)C1
InChIInChI=1S/C13H24F3NO2/c1-10-3-2-4-12(7-10)19-9-11(18)8-17-6-5-13(14,15)16/h10-12,17-18H,2-9H2,1H3
InChIKeyNUWNJEMLYPBECT-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.48
Rot. Bonds7

About 1-(3-methylcyclohexyl)oxy-3-(3,3,3-trifluoropropylamino)propan-2-ol

1-(3-methylcyclohexyl)oxy-3-(3,3,3-trifluoropropylamino)propan-2-ol (PubChem CID 63226774) has the molecular formula C13H24F3NO2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 1-(3-methylcyclohexyl)oxy-3-(3,3,3-trifluoropropylamino)propan-2-ol.

Molecular Properties

Compound Name1-(3-methylcyclohexyl)oxy-3-(3,3,3-trifluoropropylamino)propan-2-ol
PubChem CID63226774
Molecular FormulaC13H24F3NO2
Molecular Weight283.33 g/mol
Exact Mass283.18
IUPAC Name1-(3-methylcyclohexyl)oxy-3-(3,3,3-trifluoropropylamino)propan-2-ol
SMILESCC1CCCC(OCC(O)CNCCC(F)(F)F)C1
InChIInChI=1S/C13H24F3NO2/c1-10-3-2-4-12(7-10)19-9-11(18)8-17-6-5-13(14,15)16/h10-12,17-18H,2-9H2,1H3
InChIKeyNUWNJEMLYPBECT-UHFFFAOYSA-N
XLogP2.48
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.48
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-(3-methylcyclohexyl)oxy-3-(3,3,3-trifluoropropylamino)propan-2-ol?
The IUPAC name of 1-(3-methylcyclohexyl)oxy-3-(3,3,3-trifluoropropylamino)propan-2-ol (CID 63226774) is 1-(3-methylcyclohexyl)oxy-3-(3,3,3-trifluoropropylamino)propan-2-ol.
What is the SMILES notation for 1-(3-methylcyclohexyl)oxy-3-(3,3,3-trifluoropropylamino)propan-2-ol?
The canonical SMILES for 1-(3-methylcyclohexyl)oxy-3-(3,3,3-trifluoropropylamino)propan-2-ol is CC1CCCC(OCC(O)CNCCC(F)(F)F)C1.
What is the InChIKey of 1-(3-methylcyclohexyl)oxy-3-(3,3,3-trifluoropropylamino)propan-2-ol?
The InChIKey is NUWNJEMLYPBECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3NO2/c1-10-3-2-4-12(7-10)19-9-11(18)8-17-6-5-13(14,15)16/h10-12,17-18H,2-9H2,1H3.
What are the key properties of 1-(3-methylcyclohexyl)oxy-3-(3,3,3-trifluoropropylamino)propan-2-ol?
1-(3-methylcyclohexyl)oxy-3-(3,3,3-trifluoropropylamino)propan-2-ol has a molecular weight of 283.33 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylcyclohexyl)oxy-3-(3,3,3-trifluoropropylamino)propan-2-ol is sourced from PubChem (CID 63226774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).