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

C20H21F6NO2S — CID 22287583

IUPAC2-amino-5-[2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol
SMILESCC(CC(O)C(N)CO)c1ccc(Sc2cccc(C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C20H21F6NO2S/c1-11(7-18(29)17(27)10-28)15-6-5-14(9-16(15)20(24,25)26)30-13-4-2-3-12(8-13)19(21,22)23/h2-6,8-9,11,17-18,28-29H,7,10,27H2,1H3
InChIKeyXYRQDHCTNMRBAE-UHFFFAOYSA-N
MW453.45 g/mol
LogP5.05
Rot. Bonds7

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

2-amino-5-[2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol (PubChem CID 22287583) has the molecular formula C20H21F6NO2S and a molecular weight of 453.45 g/mol. Its IUPAC name is 2-amino-5-[2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol.

Molecular Properties

Compound Name2-amino-5-[2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol
PubChem CID22287583
Molecular FormulaC20H21F6NO2S
Molecular Weight453.45 g/mol
Exact Mass453.12
IUPAC Name2-amino-5-[2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol
SMILESCC(CC(O)C(N)CO)c1ccc(Sc2cccc(C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C20H21F6NO2S/c1-11(7-18(29)17(27)10-28)15-6-5-14(9-16(15)20(24,25)26)30-13-4-2-3-12(8-13)19(21,22)23/h2-6,8-9,11,17-18,28-29H,7,10,27H2,1H3
InChIKeyXYRQDHCTNMRBAE-UHFFFAOYSA-N
XLogP5.05
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 ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-Amino-2-[3-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol
CID 10200094
2-Amino-2-[3-[2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol
CID 10275872
2-Amino-5-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol
CID 22287555
2-Amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol
CID 22287557
2-Amino-5-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol
CID 22287574
2-Amino-2-[[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]methyl]propane-1,3-diol
CID 23399167
(2R)-2-amino-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol
CID 25007186
2-Amino-2-[2-[4-[4-(3,4-dimethylphenyl)sulfanyl-2-fluorophenyl]phenyl]ethyl]propane-1,3-diol
CID 57624626
(2R)-2-amino-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride
CID 68586868
2-Amino-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride
CID 68586870
2-Amino-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol
CID 68586871
5-Amino-5-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol
CID 69466281

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol?
The IUPAC name of 2-amino-5-[2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol (CID 22287583) is 2-amino-5-[2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol.
What is the SMILES notation for 2-amino-5-[2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol?
The canonical SMILES for 2-amino-5-[2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol is CC(CC(O)C(N)CO)c1ccc(Sc2cccc(C(F)(F)F)c2)cc1C(F)(F)F.
What is the InChIKey of 2-amino-5-[2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol?
The InChIKey is XYRQDHCTNMRBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F6NO2S/c1-11(7-18(29)17(27)10-28)15-6-5-14(9-16(15)20(24,25)26)30-13-4-2-3-12(8-13)19(21,22)23/h2-6,8-9,11,17-18,28-29H,7,10,27H2,1H3.
What are the key properties of 2-amino-5-[2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol?
2-amino-5-[2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol has a molecular weight of 453.45 g/mol, XLogP of 5.05, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol is sourced from PubChem (CID 22287583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).