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

C14H26F3NO2 — CID 115518254

IUPAC1-(4-methylcyclohexyl)oxy-3-(4,4,4-trifluorobutylamino)propan-2-ol
SMILESCC1CCC(OCC(O)CNCCCC(F)(F)F)CC1
InChIInChI=1S/C14H26F3NO2/c1-11-3-5-13(6-4-11)20-10-12(19)9-18-8-2-7-14(15,16)17/h11-13,18-19H,2-10H2,1H3
InChIKeyWFBZLMUKFBIVAS-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.87
Rot. Bonds8

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

1-(4-methylcyclohexyl)oxy-3-(4,4,4-trifluorobutylamino)propan-2-ol (PubChem CID 115518254) has the molecular formula C14H26F3NO2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 1-(4-methylcyclohexyl)oxy-3-(4,4,4-trifluorobutylamino)propan-2-ol.

Molecular Properties

Compound Name1-(4-methylcyclohexyl)oxy-3-(4,4,4-trifluorobutylamino)propan-2-ol
PubChem CID115518254
Molecular FormulaC14H26F3NO2
Molecular Weight297.36 g/mol
Exact Mass297.19
IUPAC Name1-(4-methylcyclohexyl)oxy-3-(4,4,4-trifluorobutylamino)propan-2-ol
SMILESCC1CCC(OCC(O)CNCCCC(F)(F)F)CC1
InChIInChI=1S/C14H26F3NO2/c1-11-3-5-13(6-4-11)20-10-12(19)9-18-8-2-7-14(15,16)17/h11-13,18-19H,2-10H2,1H3
InChIKeyWFBZLMUKFBIVAS-UHFFFAOYSA-N
XLogP2.87
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.87
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-(4,4,4-trifluorobutylamino)propan-2-ol?
The IUPAC name of 1-(4-methylcyclohexyl)oxy-3-(4,4,4-trifluorobutylamino)propan-2-ol (CID 115518254) is 1-(4-methylcyclohexyl)oxy-3-(4,4,4-trifluorobutylamino)propan-2-ol.
What is the SMILES notation for 1-(4-methylcyclohexyl)oxy-3-(4,4,4-trifluorobutylamino)propan-2-ol?
The canonical SMILES for 1-(4-methylcyclohexyl)oxy-3-(4,4,4-trifluorobutylamino)propan-2-ol is CC1CCC(OCC(O)CNCCCC(F)(F)F)CC1.
What is the InChIKey of 1-(4-methylcyclohexyl)oxy-3-(4,4,4-trifluorobutylamino)propan-2-ol?
The InChIKey is WFBZLMUKFBIVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F3NO2/c1-11-3-5-13(6-4-11)20-10-12(19)9-18-8-2-7-14(15,16)17/h11-13,18-19H,2-10H2,1H3.
What are the key properties of 1-(4-methylcyclohexyl)oxy-3-(4,4,4-trifluorobutylamino)propan-2-ol?
1-(4-methylcyclohexyl)oxy-3-(4,4,4-trifluorobutylamino)propan-2-ol has a molecular weight of 297.36 g/mol, XLogP of 2.87, 8 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-(4,4,4-trifluorobutylamino)propan-2-ol is sourced from PubChem (CID 115518254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).