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

C19H24F3NO3S — CID 59407777

IUPAC2-amino-2-[2-[4-(3-thiophen-2-ylpropoxy)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
SMILESNC(CO)(CO)CCc1ccc(OCCCc2cccs2)c(C(F)(F)F)c1
InChIInChI=1S/C19H24F3NO3S/c20-19(21,22)16-11-14(7-8-18(23,12-24)13-25)5-6-17(16)26-9-1-3-15-4-2-10-27-15/h2,4-6,10-11,24-25H,1,3,7-9,12-13,23H2
InChIKeyMDKWYQKFRGUQIA-UHFFFAOYSA-N
MW403.47 g/mol
LogP3.39
Rot. Bonds10

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

2-amino-2-[2-[4-(3-thiophen-2-ylpropoxy)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol (PubChem CID 59407777) has the molecular formula C19H24F3NO3S and a molecular weight of 403.47 g/mol. Its IUPAC name is 2-amino-2-[2-[4-(3-thiophen-2-ylpropoxy)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[2-[4-(3-thiophen-2-ylpropoxy)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
PubChem CID59407777
Molecular FormulaC19H24F3NO3S
Molecular Weight403.47 g/mol
Exact Mass403.14
IUPAC Name2-amino-2-[2-[4-(3-thiophen-2-ylpropoxy)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
SMILESNC(CO)(CO)CCc1ccc(OCCCc2cccs2)c(C(F)(F)F)c1
InChIInChI=1S/C19H24F3NO3S/c20-19(21,22)16-11-14(7-8-18(23,12-24)13-25)5-6-17(16)26-9-1-3-15-4-2-10-27-15/h2,4-6,10-11,24-25H,1,3,7-9,12-13,23H2
InChIKeyMDKWYQKFRGUQIA-UHFFFAOYSA-N
XLogP3.39
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-thiophen-2-ylpropoxy)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[2-[4-(3-thiophen-2-ylpropoxy)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol (CID 59407777) is 2-amino-2-[2-[4-(3-thiophen-2-ylpropoxy)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[2-[4-(3-thiophen-2-ylpropoxy)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[2-[4-(3-thiophen-2-ylpropoxy)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol is NC(CO)(CO)CCc1ccc(OCCCc2cccs2)c(C(F)(F)F)c1.
What is the InChIKey of 2-amino-2-[2-[4-(3-thiophen-2-ylpropoxy)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol?
The InChIKey is MDKWYQKFRGUQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3NO3S/c20-19(21,22)16-11-14(7-8-18(23,12-24)13-25)5-6-17(16)26-9-1-3-15-4-2-10-27-15/h2,4-6,10-11,24-25H,1,3,7-9,12-13,23H2.
What are the key properties of 2-amino-2-[2-[4-(3-thiophen-2-ylpropoxy)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol?
2-amino-2-[2-[4-(3-thiophen-2-ylpropoxy)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol has a molecular weight of 403.47 g/mol, XLogP of 3.39, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-[4-(3-thiophen-2-ylpropoxy)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol is sourced from PubChem (CID 59407777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).