3-[4-(dibenzylamino)cyclohexyl]oxy-1,1,1-trifluoro-2-methylpropan-2-ol

C24H30F3NO2 — CID 121379131

IUPAC3-[4-(dibenzylamino)cyclohexyl]oxy-1,1,1-trifluoro-2-methylpropan-2-ol
SMILESCC(O)(COC1CCC(N(Cc2ccccc2)Cc2ccccc2)CC1)C(F)(F)F
InChIInChI=1S/C24H30F3NO2/c1-23(29,24(25,26)27)18-30-22-14-12-21(13-15-22)28(16-19-8-4-2-5-9-19)17-20-10-6-3-7-11-20/h2-11,21-22,29H,12-18H2,1H3
InChIKeyGNLSGEHWBAQXQM-UHFFFAOYSA-N
MW421.50 g/mol
LogP5.33
Rot. Bonds8

About 3-[4-(dibenzylamino)cyclohexyl]oxy-1,1,1-trifluoro-2-methylpropan-2-ol

3-[4-(dibenzylamino)cyclohexyl]oxy-1,1,1-trifluoro-2-methylpropan-2-ol (PubChem CID 121379131) has the molecular formula C24H30F3NO2 and a molecular weight of 421.50 g/mol. Its IUPAC name is 3-[4-(dibenzylamino)cyclohexyl]oxy-1,1,1-trifluoro-2-methylpropan-2-ol.

Molecular Properties

Compound Name3-[4-(dibenzylamino)cyclohexyl]oxy-1,1,1-trifluoro-2-methylpropan-2-ol
PubChem CID121379131
Molecular FormulaC24H30F3NO2
Molecular Weight421.50 g/mol
Exact Mass421.22
IUPAC Name3-[4-(dibenzylamino)cyclohexyl]oxy-1,1,1-trifluoro-2-methylpropan-2-ol
SMILESCC(O)(COC1CCC(N(Cc2ccccc2)Cc2ccccc2)CC1)C(F)(F)F
InChIInChI=1S/C24H30F3NO2/c1-23(29,24(25,26)27)18-30-22-14-12-21(13-15-22)28(16-19-8-4-2-5-9-19)17-20-10-6-3-7-11-20/h2-11,21-22,29H,12-18H2,1H3
InChIKeyGNLSGEHWBAQXQM-UHFFFAOYSA-N
XLogP5.33
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(dibenzylamino)cyclohexyl]oxy-1,1,1-trifluoro-2-methylpropan-2-ol?
The IUPAC name of 3-[4-(dibenzylamino)cyclohexyl]oxy-1,1,1-trifluoro-2-methylpropan-2-ol (CID 121379131) is 3-[4-(dibenzylamino)cyclohexyl]oxy-1,1,1-trifluoro-2-methylpropan-2-ol.
What is the SMILES notation for 3-[4-(dibenzylamino)cyclohexyl]oxy-1,1,1-trifluoro-2-methylpropan-2-ol?
The canonical SMILES for 3-[4-(dibenzylamino)cyclohexyl]oxy-1,1,1-trifluoro-2-methylpropan-2-ol is CC(O)(COC1CCC(N(Cc2ccccc2)Cc2ccccc2)CC1)C(F)(F)F.
What is the InChIKey of 3-[4-(dibenzylamino)cyclohexyl]oxy-1,1,1-trifluoro-2-methylpropan-2-ol?
The InChIKey is GNLSGEHWBAQXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3NO2/c1-23(29,24(25,26)27)18-30-22-14-12-21(13-15-22)28(16-19-8-4-2-5-9-19)17-20-10-6-3-7-11-20/h2-11,21-22,29H,12-18H2,1H3.
What are the key properties of 3-[4-(dibenzylamino)cyclohexyl]oxy-1,1,1-trifluoro-2-methylpropan-2-ol?
3-[4-(dibenzylamino)cyclohexyl]oxy-1,1,1-trifluoro-2-methylpropan-2-ol has a molecular weight of 421.50 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dibenzylamino)cyclohexyl]oxy-1,1,1-trifluoro-2-methylpropan-2-ol is sourced from PubChem (CID 121379131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).