(2S)-1-[4-(dibenzylamino)-1-(trifluoromethyl)cyclohexyl]oxypropan-2-ol

C24H30F3NO2 — CID 163295745

IUPAC(2S)-1-[4-(dibenzylamino)-1-(trifluoromethyl)cyclohexyl]oxypropan-2-ol
SMILESC[C@H](O)COC1(C(F)(F)F)CCC(N(Cc2ccccc2)Cc2ccccc2)CC1
InChIInChI=1S/C24H30F3NO2/c1-19(29)18-30-23(24(25,26)27)14-12-22(13-15-23)28(16-20-8-4-2-5-9-20)17-21-10-6-3-7-11-21/h2-11,19,22,29H,12-18H2,1H3/t19-,22?,23?/m0/s1
InChIKeyCIBWHPBJBWHTTI-BVVFMGSASA-N
MW421.50 g/mol
LogP5.33
Rot. Bonds8

About (2S)-1-[4-(dibenzylamino)-1-(trifluoromethyl)cyclohexyl]oxypropan-2-ol

(2S)-1-[4-(dibenzylamino)-1-(trifluoromethyl)cyclohexyl]oxypropan-2-ol (PubChem CID 163295745) has the molecular formula C24H30F3NO2 and a molecular weight of 421.50 g/mol. Its IUPAC name is (2S)-1-[4-(dibenzylamino)-1-(trifluoromethyl)cyclohexyl]oxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-(dibenzylamino)-1-(trifluoromethyl)cyclohexyl]oxypropan-2-ol
PubChem CID163295745
Molecular FormulaC24H30F3NO2
Molecular Weight421.50 g/mol
Exact Mass421.22
IUPAC Name(2S)-1-[4-(dibenzylamino)-1-(trifluoromethyl)cyclohexyl]oxypropan-2-ol
SMILESC[C@H](O)COC1(C(F)(F)F)CCC(N(Cc2ccccc2)Cc2ccccc2)CC1
InChIInChI=1S/C24H30F3NO2/c1-19(29)18-30-23(24(25,26)27)14-12-22(13-15-23)28(16-20-8-4-2-5-9-20)17-21-10-6-3-7-11-21/h2-11,19,22,29H,12-18H2,1H3/t19-,22?,23?/m0/s1
InChIKeyCIBWHPBJBWHTTI-BVVFMGSASA-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 (2S)-1-[4-(dibenzylamino)-1-(trifluoromethyl)cyclohexyl]oxypropan-2-ol?
The IUPAC name of (2S)-1-[4-(dibenzylamino)-1-(trifluoromethyl)cyclohexyl]oxypropan-2-ol (CID 163295745) is (2S)-1-[4-(dibenzylamino)-1-(trifluoromethyl)cyclohexyl]oxypropan-2-ol.
What is the SMILES notation for (2S)-1-[4-(dibenzylamino)-1-(trifluoromethyl)cyclohexyl]oxypropan-2-ol?
The canonical SMILES for (2S)-1-[4-(dibenzylamino)-1-(trifluoromethyl)cyclohexyl]oxypropan-2-ol is C[C@H](O)COC1(C(F)(F)F)CCC(N(Cc2ccccc2)Cc2ccccc2)CC1.
What is the InChIKey of (2S)-1-[4-(dibenzylamino)-1-(trifluoromethyl)cyclohexyl]oxypropan-2-ol?
The InChIKey is CIBWHPBJBWHTTI-BVVFMGSASA-N. The full InChI is InChI=1S/C24H30F3NO2/c1-19(29)18-30-23(24(25,26)27)14-12-22(13-15-23)28(16-20-8-4-2-5-9-20)17-21-10-6-3-7-11-21/h2-11,19,22,29H,12-18H2,1H3/t19-,22?,23?/m0/s1.
What are the key properties of (2S)-1-[4-(dibenzylamino)-1-(trifluoromethyl)cyclohexyl]oxypropan-2-ol?
(2S)-1-[4-(dibenzylamino)-1-(trifluoromethyl)cyclohexyl]oxypropan-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 (2S)-1-[4-(dibenzylamino)-1-(trifluoromethyl)cyclohexyl]oxypropan-2-ol is sourced from PubChem (CID 163295745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).