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

C19H25ClF3NO3S — CID 66594007

IUPAC2-amino-2-[2-[4-(3-thiophen-2-ylpropoxy)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride
SMILESCl.NC(CO)(CO)CCc1ccc(OCCCc2cccs2)c(C(F)(F)F)c1
InChIInChI=1S/C19H24F3NO3S.ClH/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;1H
InChIKeyUZEGKUGKUBIRPK-UHFFFAOYSA-N
MW439.93 g/mol
LogP3.82
Rot. Bonds10

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

2-amino-2-[2-[4-(3-thiophen-2-ylpropoxy)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride (PubChem CID 66594007) has the molecular formula C19H25ClF3NO3S and a molecular weight of 439.93 g/mol. Its IUPAC name is 2-amino-2-[2-[4-(3-thiophen-2-ylpropoxy)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride.

Molecular Properties

Compound Name2-amino-2-[2-[4-(3-thiophen-2-ylpropoxy)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride
PubChem CID66594007
Molecular FormulaC19H25ClF3NO3S
Molecular Weight439.93 g/mol
Exact Mass439.12
IUPAC Name2-amino-2-[2-[4-(3-thiophen-2-ylpropoxy)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride
SMILESCl.NC(CO)(CO)CCc1ccc(OCCCc2cccs2)c(C(F)(F)F)c1
InChIInChI=1S/C19H24F3NO3S.ClH/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;1H
InChIKeyUZEGKUGKUBIRPK-UHFFFAOYSA-N
XLogP3.82
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.93
LogP ≤ 53.82
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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Related Compounds

2-Amino-4-[5-[4-(4-fluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
CID 10150051
2-Amino-4-[5-[4-(4-fluorophenoxy)butyl]thiophen-2-yl]-2-methylbutan-1-ol
CID 10291570
2-Amino-4-[5-[3-(3,5-difluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
CID 22279692
2-Amino-4-[5-[4-(3-fluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
CID 22279725
2-Amino-2-methyl-4-[5-[4-[3-(trifluoromethyl)phenoxy]but-1-ynyl]thiophen-2-yl]butan-1-ol
CID 22279742
2-Amino-4-[5-[3-(3,4-difluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
CID 22279805
2-Amino-2-methyl-4-[5-[4-[4-(trifluoromethyl)phenoxy]but-1-ynyl]thiophen-2-yl]butan-1-ol
CID 22279811
2-Amino-4-[5-[3-(3-fluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
CID 22279842
2-Amino-4-[5-[4-(3,4-difluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
CID 22279860
2-Amino-4-[5-[3-(4-fluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
CID 22279863
2-Amino-4-[5-[4-[3,5-bis(trifluoromethyl)phenoxy]but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
CID 22279873
2-Amino-4-[5-[4-(3,5-difluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
CID 22279882

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;hydrochloride?
The IUPAC name of 2-amino-2-[2-[4-(3-thiophen-2-ylpropoxy)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride (CID 66594007) is 2-amino-2-[2-[4-(3-thiophen-2-ylpropoxy)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride.
What is the SMILES notation for 2-amino-2-[2-[4-(3-thiophen-2-ylpropoxy)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride?
The canonical SMILES for 2-amino-2-[2-[4-(3-thiophen-2-ylpropoxy)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride is Cl.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;hydrochloride?
The InChIKey is UZEGKUGKUBIRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3NO3S.ClH/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;1H.
What are the key properties of 2-amino-2-[2-[4-(3-thiophen-2-ylpropoxy)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride?
2-amino-2-[2-[4-(3-thiophen-2-ylpropoxy)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride has a molecular weight of 439.93 g/mol, XLogP of 3.82, 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;hydrochloride is sourced from PubChem (CID 66594007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).