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

C19H21ClF3NO2S — CID 69466186

IUPAC5-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol
SMILESCC(N)(CC(O)CCO)c1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C19H21ClF3NO2S/c1-18(24,11-13(26)7-8-25)16-6-5-15(10-17(16)20)27-14-4-2-3-12(9-14)19(21,22)23/h2-6,9-10,13,25-26H,7-8,11,24H2,1H3
InChIKeyCHJAXFWNKIDMLP-UHFFFAOYSA-N
MW419.90 g/mol
LogP4.82
Rot. Bonds7

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

5-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol (PubChem CID 69466186) has the molecular formula C19H21ClF3NO2S and a molecular weight of 419.90 g/mol. Its IUPAC name is 5-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol.

Molecular Properties

Compound Name5-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol
PubChem CID69466186
Molecular FormulaC19H21ClF3NO2S
Molecular Weight419.90 g/mol
Exact Mass419.09
IUPAC Name5-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol
SMILESCC(N)(CC(O)CCO)c1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C19H21ClF3NO2S/c1-18(24,11-13(26)7-8-25)16-6-5-15(10-17(16)20)27-14-4-2-3-12(9-14)19(21,22)23/h2-6,9-10,13,25-26H,7-8,11,24H2,1H3
InChIKeyCHJAXFWNKIDMLP-UHFFFAOYSA-N
XLogP4.82
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.90
LogP ≤ 54.82
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-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol?
The IUPAC name of 5-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol (CID 69466186) is 5-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol.
What is the SMILES notation for 5-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol?
The canonical SMILES for 5-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol is CC(N)(CC(O)CCO)c1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl.
What is the InChIKey of 5-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol?
The InChIKey is CHJAXFWNKIDMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3NO2S/c1-18(24,11-13(26)7-8-25)16-6-5-15(10-17(16)20)27-14-4-2-3-12(9-14)19(21,22)23/h2-6,9-10,13,25-26H,7-8,11,24H2,1H3.
What are the key properties of 5-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol?
5-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol has a molecular weight of 419.90 g/mol, XLogP of 4.82, 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-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol is sourced from PubChem (CID 69466186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).