2-amino-2-[2-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride

C21H27ClF3NO2S — CID 66593983

IUPAC2-amino-2-[2-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride
SMILESCl.NC(CO)(CO)CCc1ccc(SCCCc2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C21H26F3NO2S.ClH/c22-21(23,24)18-13-17(10-11-20(25,14-26)15-27)8-9-19(18)28-12-4-7-16-5-2-1-3-6-16;/h1-3,5-6,8-9,13,26-27H,4,7,10-12,14-15,25H2;1H
InChIKeyDFOJYJUEVHNWTJ-UHFFFAOYSA-N
MW449.97 g/mol
LogP4.47
Rot. Bonds10

About 2-amino-2-[2-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride

2-amino-2-[2-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride (PubChem CID 66593983) has the molecular formula C21H27ClF3NO2S and a molecular weight of 449.97 g/mol. Its IUPAC name is 2-amino-2-[2-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride.

Molecular Properties

Compound Name2-amino-2-[2-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride
PubChem CID66593983
Molecular FormulaC21H27ClF3NO2S
Molecular Weight449.97 g/mol
Exact Mass449.14
IUPAC Name2-amino-2-[2-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride
SMILESCl.NC(CO)(CO)CCc1ccc(SCCCc2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C21H26F3NO2S.ClH/c22-21(23,24)18-13-17(10-11-20(25,14-26)15-27)8-9-19(18)28-12-4-7-16-5-2-1-3-6-16;/h1-3,5-6,8-9,13,26-27H,4,7,10-12,14-15,25H2;1H
InChIKeyDFOJYJUEVHNWTJ-UHFFFAOYSA-N
XLogP4.47
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.97
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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'-(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-(4-benzylsulfanyl-2-fluorophenyl)phenyl]ethyl]propane-1,3-diol
CID 46202231
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-2-[[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]methyl]propane-1,3-diol
CID 23399167
2-Amino-2-{2-[2'-fluoro-4'-(2-fluoro-4-methylphenylthio)biphenyl-4-yl]ethyl}propane-1,3-diol
CID 24852273

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride?
The IUPAC name of 2-amino-2-[2-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride (CID 66593983) is 2-amino-2-[2-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride.
What is the SMILES notation for 2-amino-2-[2-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride?
The canonical SMILES for 2-amino-2-[2-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride is Cl.NC(CO)(CO)CCc1ccc(SCCCc2ccccc2)c(C(F)(F)F)c1.
What is the InChIKey of 2-amino-2-[2-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride?
The InChIKey is DFOJYJUEVHNWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3NO2S.ClH/c22-21(23,24)18-13-17(10-11-20(25,14-26)15-27)8-9-19(18)28-12-4-7-16-5-2-1-3-6-16;/h1-3,5-6,8-9,13,26-27H,4,7,10-12,14-15,25H2;1H.
What are the key properties of 2-amino-2-[2-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride?
2-amino-2-[2-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride has a molecular weight of 449.97 g/mol, XLogP of 4.47, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride is sourced from PubChem (CID 66593983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).