2-amino-2-[3-[2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol

C20H21F6NO2S — CID 10275872

IUPAC2-amino-2-[3-[2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol
SMILESNC(CO)(CO)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C20H21F6NO2S/c21-19(22,23)14-4-1-5-15(9-14)30-16-7-6-13(17(10-16)20(24,25)26)3-2-8-18(27,11-28)12-29/h1,4-7,9-10,28-29H,2-3,8,11-12,27H2
InChIKeySQHZZLPUNWYQJN-UHFFFAOYSA-N
MW453.45 g/mol
LogP4.88
Rot. Bonds8

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

2-amino-2-[3-[2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol (PubChem CID 10275872) has the molecular formula C20H21F6NO2S and a molecular weight of 453.45 g/mol. Its IUPAC name is 2-amino-2-[3-[2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[3-[2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol
PubChem CID10275872
Molecular FormulaC20H21F6NO2S
Molecular Weight453.45 g/mol
Exact Mass453.12
IUPAC Name2-amino-2-[3-[2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol
SMILESNC(CO)(CO)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C20H21F6NO2S/c21-19(22,23)14-4-1-5-15(9-14)30-16-7-6-13(17(10-16)20(24,25)26)3-2-8-18(27,11-28)12-29/h1,4-7,9-10,28-29H,2-3,8,11-12,27H2
InChIKeySQHZZLPUNWYQJN-UHFFFAOYSA-N
XLogP4.88
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[3-[2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[3-[2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol (CID 10275872) is 2-amino-2-[3-[2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[3-[2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[3-[2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol is NC(CO)(CO)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1C(F)(F)F.
What is the InChIKey of 2-amino-2-[3-[2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol?
The InChIKey is SQHZZLPUNWYQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F6NO2S/c21-19(22,23)14-4-1-5-15(9-14)30-16-7-6-13(17(10-16)20(24,25)26)3-2-8-18(27,11-28)12-29/h1,4-7,9-10,28-29H,2-3,8,11-12,27H2.
What are the key properties of 2-amino-2-[3-[2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol?
2-amino-2-[3-[2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol has a molecular weight of 453.45 g/mol, XLogP of 4.88, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[3-[2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol is sourced from PubChem (CID 10275872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).