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

C21H24ClF4NO3 — CID 66593851

IUPAC2-amino-2-[2-[4-[3-(4-fluorophenyl)prop-2-enoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride
SMILESCl.NC(CO)(CO)CCc1ccc(OCC=Cc2ccc(F)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C21H23F4NO3.ClH/c22-17-6-3-15(4-7-17)2-1-11-29-19-8-5-16(12-18(19)21(23,24)25)9-10-20(26,13-27)14-28;/h1-8,12,27-28H,9-11,13-14,26H2;1H
InChIKeyVFBNFOHDRYQTOU-UHFFFAOYSA-N
MW449.87 g/mol
LogP3.97
Rot. Bonds9

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

2-amino-2-[2-[4-[3-(4-fluorophenyl)prop-2-enoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride (PubChem CID 66593851) has the molecular formula C21H24ClF4NO3 and a molecular weight of 449.87 g/mol. Its IUPAC name is 2-amino-2-[2-[4-[3-(4-fluorophenyl)prop-2-enoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride.

Molecular Properties

Compound Name2-amino-2-[2-[4-[3-(4-fluorophenyl)prop-2-enoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride
PubChem CID66593851
Molecular FormulaC21H24ClF4NO3
Molecular Weight449.87 g/mol
Exact Mass449.14
IUPAC Name2-amino-2-[2-[4-[3-(4-fluorophenyl)prop-2-enoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride
SMILESCl.NC(CO)(CO)CCc1ccc(OCC=Cc2ccc(F)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C21H23F4NO3.ClH/c22-17-6-3-15(4-7-17)2-1-11-29-19-8-5-16(12-18(19)21(23,24)25)9-10-20(26,13-27)14-28;/h1-8,12,27-28H,9-11,13-14,26H2;1H
InChIKeyVFBNFOHDRYQTOU-UHFFFAOYSA-N
XLogP3.97
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.87
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-[4-[3-(4-fluorophenyl)prop-2-enoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride?
The IUPAC name of 2-amino-2-[2-[4-[3-(4-fluorophenyl)prop-2-enoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride (CID 66593851) is 2-amino-2-[2-[4-[3-(4-fluorophenyl)prop-2-enoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride.
What is the SMILES notation for 2-amino-2-[2-[4-[3-(4-fluorophenyl)prop-2-enoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride?
The canonical SMILES for 2-amino-2-[2-[4-[3-(4-fluorophenyl)prop-2-enoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride is Cl.NC(CO)(CO)CCc1ccc(OCC=Cc2ccc(F)cc2)c(C(F)(F)F)c1.
What is the InChIKey of 2-amino-2-[2-[4-[3-(4-fluorophenyl)prop-2-enoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride?
The InChIKey is VFBNFOHDRYQTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F4NO3.ClH/c22-17-6-3-15(4-7-17)2-1-11-29-19-8-5-16(12-18(19)21(23,24)25)9-10-20(26,13-27)14-28;/h1-8,12,27-28H,9-11,13-14,26H2;1H.
What are the key properties of 2-amino-2-[2-[4-[3-(4-fluorophenyl)prop-2-enoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride?
2-amino-2-[2-[4-[3-(4-fluorophenyl)prop-2-enoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride has a molecular weight of 449.87 g/mol, XLogP of 3.97, 9 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-(4-fluorophenyl)prop-2-enoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride is sourced from PubChem (CID 66593851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).