5-amino-5-[2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol

C20H21F6NO2S — CID 87846528

IUPAC5-amino-5-[2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol
SMILESCC(N)(CC(O)CCO)c1ccc(Sc2cccc(C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C20H21F6NO2S/c1-18(27,11-13(29)7-8-28)16-6-5-15(10-17(16)20(24,25)26)30-14-4-2-3-12(9-14)19(21,22)23/h2-6,9-10,13,28-29H,7-8,11,27H2,1H3
InChIKeySLGIFXKIIDOQIZ-UHFFFAOYSA-N
MW453.45 g/mol
LogP5.18
Rot. Bonds7

About 5-amino-5-[2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol

5-amino-5-[2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol (PubChem CID 87846528) has the molecular formula C20H21F6NO2S and a molecular weight of 453.45 g/mol. Its IUPAC name is 5-amino-5-[2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol.

Molecular Properties

Compound Name5-amino-5-[2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol
PubChem CID87846528
Molecular FormulaC20H21F6NO2S
Molecular Weight453.45 g/mol
Exact Mass453.12
IUPAC Name5-amino-5-[2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol
SMILESCC(N)(CC(O)CCO)c1ccc(Sc2cccc(C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C20H21F6NO2S/c1-18(27,11-13(29)7-8-28)16-6-5-15(10-17(16)20(24,25)26)30-14-4-2-3-12(9-14)19(21,22)23/h2-6,9-10,13,28-29H,7-8,11,27H2,1H3
InChIKeySLGIFXKIIDOQIZ-UHFFFAOYSA-N
XLogP5.18
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.45
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-5-[2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol?
The IUPAC name of 5-amino-5-[2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol (CID 87846528) is 5-amino-5-[2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol.
What is the SMILES notation for 5-amino-5-[2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol?
The canonical SMILES for 5-amino-5-[2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol is CC(N)(CC(O)CCO)c1ccc(Sc2cccc(C(F)(F)F)c2)cc1C(F)(F)F.
What is the InChIKey of 5-amino-5-[2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol?
The InChIKey is SLGIFXKIIDOQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F6NO2S/c1-18(27,11-13(29)7-8-28)16-6-5-15(10-17(16)20(24,25)26)30-14-4-2-3-12(9-14)19(21,22)23/h2-6,9-10,13,28-29H,7-8,11,27H2,1H3.
What are the key properties of 5-amino-5-[2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol?
5-amino-5-[2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol has a molecular weight of 453.45 g/mol, XLogP of 5.18, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-5-[2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol is sourced from PubChem (CID 87846528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).