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

C17H18F3NO2S — CID 23399167

IUPAC2-amino-2-[[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]methyl]propane-1,3-diol
SMILESNC(CO)(CO)Cc1ccc(Sc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H18F3NO2S/c18-17(19,20)13-2-1-3-15(8-13)24-14-6-4-12(5-7-14)9-16(21,10-22)11-23/h1-8,22-23H,9-11,21H2
InChIKeyQDKNXZVSCDSYCE-UHFFFAOYSA-N
MW357.40 g/mol
LogP3.08
Rot. Bonds6

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

2-amino-2-[[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]methyl]propane-1,3-diol (PubChem CID 23399167) has the molecular formula C17H18F3NO2S and a molecular weight of 357.40 g/mol. Its IUPAC name is 2-amino-2-[[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]methyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]methyl]propane-1,3-diol
PubChem CID23399167
Molecular FormulaC17H18F3NO2S
Molecular Weight357.40 g/mol
Exact Mass357.10
IUPAC Name2-amino-2-[[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]methyl]propane-1,3-diol
SMILESNC(CO)(CO)Cc1ccc(Sc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H18F3NO2S/c18-17(19,20)13-2-1-3-15(8-13)24-14-6-4-12(5-7-14)9-16(21,10-22)11-23/h1-8,22-23H,9-11,21H2
InChIKeyQDKNXZVSCDSYCE-UHFFFAOYSA-N
XLogP3.08
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-Amino-2-[10-[4-(pentafluoro-lambda6-sulfanyl)phenyl]decyl]propane-1,3-diol
CID 122196151
2-Amino-2-[10-[3-(pentafluoro-lambda6-sulfanyl)phenyl]decyl]propane-1,3-diol
CID 122196153
2-Amino-2-[2-(4-heptylsulfanylphenyl)ethyl]propane-1,3-diol
CID 10520125
2-Amino-2-(2-(2'-fluoro-4'-(4-methylphenylthio)biphenyl-4-yl)ethyl)propane-1,3-diol
CID 17751371
2-Amino-2-[2-[4-[2-fluoro-4-(3-methylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol
CID 24852155
2-Amino-2-{2-[4'-(4-ethylphenylthio)-2'-fluoro-biphenyl-4-yl]ethyl}propane-1,3-diol
CID 24852271
2-Amino-2-{2-[2'-fluoro-4'-(3-fluorophenylthio)biphenyl-4-yl]ethyl}propane-1,3-diol
CID 24852272
2-Amino-2-{2-[2'-fluoro-4'-(4-fluorophenylthio)biphenyl-4-yl]ethyl}propane-1,3-diol
CID 24852274
2-Amino-2-{2-[2'-fluoro-4'-(4-trifluoromethylphenylthio)biphenyl-4-yl]ethyl}propane-1,3-diol
CID 24852380
2-Amino-2-[2-[4-(2-fluoro-4-phenylsulfanylphenyl)phenyl]ethyl]propane-1,3-diol
CID 46202232
2-Amino-2-[2-[4-[2-fluoro-4-(4-propan-2-ylphenyl)sulfanylphenyl]phenyl]ethyl]propane-1,3-diol
CID 46202560
2-Amino-2-[2-[4-(4-benzylsulfanyl-2-fluorophenyl)phenyl]ethyl]propane-1,3-diol
CID 46202231

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]methyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]methyl]propane-1,3-diol (CID 23399167) is 2-amino-2-[[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]methyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]methyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]methyl]propane-1,3-diol is NC(CO)(CO)Cc1ccc(Sc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-amino-2-[[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]methyl]propane-1,3-diol?
The InChIKey is QDKNXZVSCDSYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO2S/c18-17(19,20)13-2-1-3-15(8-13)24-14-6-4-12(5-7-14)9-16(21,10-22)11-23/h1-8,22-23H,9-11,21H2.
What are the key properties of 2-amino-2-[[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]methyl]propane-1,3-diol?
2-amino-2-[[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]methyl]propane-1,3-diol has a molecular weight of 357.40 g/mol, XLogP of 3.08, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]methyl]propane-1,3-diol is sourced from PubChem (CID 23399167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).