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

C21H26F3NO2S — CID 59407796

IUPAC2-amino-2-[2-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
SMILESNC(CO)(CO)CCc1ccc(SCCCc2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C21H26F3NO2S/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
InChIKeyQVJJHJVDRGMGON-UHFFFAOYSA-N
MW413.51 g/mol
LogP4.05
Rot. Bonds10

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

2-amino-2-[2-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol (PubChem CID 59407796) has the molecular formula C21H26F3NO2S and a molecular weight of 413.51 g/mol. Its IUPAC name is 2-amino-2-[2-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[2-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
PubChem CID59407796
Molecular FormulaC21H26F3NO2S
Molecular Weight413.51 g/mol
Exact Mass413.16
IUPAC Name2-amino-2-[2-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
SMILESNC(CO)(CO)CCc1ccc(SCCCc2ccccc2)c(C(F)(F)F)c1
InChIInChI=1S/C21H26F3NO2S/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
InChIKeyQVJJHJVDRGMGON-UHFFFAOYSA-N
XLogP4.05
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 54.05
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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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[2-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol (CID 59407796) is 2-amino-2-[2-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[2-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[2-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol is 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?
The InChIKey is QVJJHJVDRGMGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3NO2S/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.
What are the key properties of 2-amino-2-[2-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol?
2-amino-2-[2-[4-(3-phenylpropylsulfanyl)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol has a molecular weight of 413.51 g/mol, XLogP of 4.05, 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 is sourced from PubChem (CID 59407796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).