2-(cyclohexylamino)-1-[6-(trifluoromethoxy)phenanthren-9-yl]ethanol

C23H24F3NO2 — CID 90668938

IUPAC2-(cyclohexylamino)-1-[6-(trifluoromethoxy)phenanthren-9-yl]ethanol
SMILESOC(CNC1CCCCC1)c1cc2ccccc2c2cc(OC(F)(F)F)ccc12
InChIInChI=1S/C23H24F3NO2/c24-23(25,26)29-17-10-11-19-20(13-17)18-9-5-4-6-15(18)12-21(19)22(28)14-27-16-7-2-1-3-8-16/h4-6,9-13,16,22,27-28H,1-3,7-8,14H2
InChIKeyFDCLUURVRVOLEO-UHFFFAOYSA-N
MW403.44 g/mol
LogP5.85
Rot. Bonds5

About 2-(cyclohexylamino)-1-[6-(trifluoromethoxy)phenanthren-9-yl]ethanol

2-(cyclohexylamino)-1-[6-(trifluoromethoxy)phenanthren-9-yl]ethanol (PubChem CID 90668938) has the molecular formula C23H24F3NO2 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-(cyclohexylamino)-1-[6-(trifluoromethoxy)phenanthren-9-yl]ethanol.

Molecular Properties

Compound Name2-(cyclohexylamino)-1-[6-(trifluoromethoxy)phenanthren-9-yl]ethanol
PubChem CID90668938
Molecular FormulaC23H24F3NO2
Molecular Weight403.44 g/mol
Exact Mass403.18
IUPAC Name2-(cyclohexylamino)-1-[6-(trifluoromethoxy)phenanthren-9-yl]ethanol
SMILESOC(CNC1CCCCC1)c1cc2ccccc2c2cc(OC(F)(F)F)ccc12
InChIInChI=1S/C23H24F3NO2/c24-23(25,26)29-17-10-11-19-20(13-17)18-9-5-4-6-15(18)12-21(19)22(28)14-27-16-7-2-1-3-8-16/h4-6,9-13,16,22,27-28H,1-3,7-8,14H2
InChIKeyFDCLUURVRVOLEO-UHFFFAOYSA-N
XLogP5.85
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.44
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylamino)-1-[6-(trifluoromethoxy)phenanthren-9-yl]ethanol?
The IUPAC name of 2-(cyclohexylamino)-1-[6-(trifluoromethoxy)phenanthren-9-yl]ethanol (CID 90668938) is 2-(cyclohexylamino)-1-[6-(trifluoromethoxy)phenanthren-9-yl]ethanol.
What is the SMILES notation for 2-(cyclohexylamino)-1-[6-(trifluoromethoxy)phenanthren-9-yl]ethanol?
The canonical SMILES for 2-(cyclohexylamino)-1-[6-(trifluoromethoxy)phenanthren-9-yl]ethanol is OC(CNC1CCCCC1)c1cc2ccccc2c2cc(OC(F)(F)F)ccc12.
What is the InChIKey of 2-(cyclohexylamino)-1-[6-(trifluoromethoxy)phenanthren-9-yl]ethanol?
The InChIKey is FDCLUURVRVOLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3NO2/c24-23(25,26)29-17-10-11-19-20(13-17)18-9-5-4-6-15(18)12-21(19)22(28)14-27-16-7-2-1-3-8-16/h4-6,9-13,16,22,27-28H,1-3,7-8,14H2.
What are the key properties of 2-(cyclohexylamino)-1-[6-(trifluoromethoxy)phenanthren-9-yl]ethanol?
2-(cyclohexylamino)-1-[6-(trifluoromethoxy)phenanthren-9-yl]ethanol has a molecular weight of 403.44 g/mol, XLogP of 5.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylamino)-1-[6-(trifluoromethoxy)phenanthren-9-yl]ethanol is sourced from PubChem (CID 90668938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).