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

C19H22F3NO2S — CID 22287574

IUPAC2-amino-5-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol
SMILESCC(CC(O)C(N)CO)c1ccc(Sc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H22F3NO2S/c1-12(9-18(25)17(23)11-24)13-5-7-15(8-6-13)26-16-4-2-3-14(10-16)19(20,21)22/h2-8,10,12,17-18,24-25H,9,11,23H2,1H3
InChIKeyZXHSPKCJSIXVCO-UHFFFAOYSA-N
MW385.45 g/mol
LogP4.03
Rot. Bonds7

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

2-amino-5-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol (PubChem CID 22287574) has the molecular formula C19H22F3NO2S and a molecular weight of 385.45 g/mol. Its IUPAC name is 2-amino-5-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol.

Molecular Properties

Compound Name2-amino-5-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol
PubChem CID22287574
Molecular FormulaC19H22F3NO2S
Molecular Weight385.45 g/mol
Exact Mass385.13
IUPAC Name2-amino-5-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol
SMILESCC(CC(O)C(N)CO)c1ccc(Sc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H22F3NO2S/c1-12(9-18(25)17(23)11-24)13-5-7-15(8-6-13)26-16-4-2-3-14(10-16)19(20,21)22/h2-8,10,12,17-18,24-25H,9,11,23H2,1H3
InChIKeyZXHSPKCJSIXVCO-UHFFFAOYSA-N
XLogP4.03
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol?
The IUPAC name of 2-amino-5-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol (CID 22287574) is 2-amino-5-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol.
What is the SMILES notation for 2-amino-5-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol?
The canonical SMILES for 2-amino-5-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol is CC(CC(O)C(N)CO)c1ccc(Sc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-amino-5-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol?
The InChIKey is ZXHSPKCJSIXVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO2S/c1-12(9-18(25)17(23)11-24)13-5-7-15(8-6-13)26-16-4-2-3-14(10-16)19(20,21)22/h2-8,10,12,17-18,24-25H,9,11,23H2,1H3.
What are the key properties of 2-amino-5-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol?
2-amino-5-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol has a molecular weight of 385.45 g/mol, XLogP of 4.03, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol is sourced from PubChem (CID 22287574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).