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

C21H26ClF4NO3 — CID 66594042

IUPAC2-amino-2-[2-[4-[3-(3-fluorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride
SMILESCl.NC(CO)(CO)CCc1ccc(OCCCc2cccc(F)c2)c(C(F)(F)F)c1
InChIInChI=1S/C21H25F4NO3.ClH/c22-17-5-1-3-15(11-17)4-2-10-29-19-7-6-16(12-18(19)21(23,24)25)8-9-20(26,13-27)14-28;/h1,3,5-7,11-12,27-28H,2,4,8-10,13-14,26H2;1H
InChIKeyKXHQUOARJXKAFM-UHFFFAOYSA-N
MW451.89 g/mol
LogP3.89
Rot. Bonds10

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

2-amino-2-[2-[4-[3-(3-fluorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride (PubChem CID 66594042) has the molecular formula C21H26ClF4NO3 and a molecular weight of 451.89 g/mol. Its IUPAC name is 2-amino-2-[2-[4-[3-(3-fluorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride.

Molecular Properties

Compound Name2-amino-2-[2-[4-[3-(3-fluorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride
PubChem CID66594042
Molecular FormulaC21H26ClF4NO3
Molecular Weight451.89 g/mol
Exact Mass451.15
IUPAC Name2-amino-2-[2-[4-[3-(3-fluorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride
SMILESCl.NC(CO)(CO)CCc1ccc(OCCCc2cccc(F)c2)c(C(F)(F)F)c1
InChIInChI=1S/C21H25F4NO3.ClH/c22-17-5-1-3-15(11-17)4-2-10-29-19-7-6-16(12-18(19)21(23,24)25)8-9-20(26,13-27)14-28;/h1,3,5-7,11-12,27-28H,2,4,8-10,13-14,26H2;1H
InChIKeyKXHQUOARJXKAFM-UHFFFAOYSA-N
XLogP3.89
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.89
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-2-[2-[4-[3-(3-fluorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-[4-[3-(3-fluorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride?
The IUPAC name of 2-amino-2-[2-[4-[3-(3-fluorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride (CID 66594042) is 2-amino-2-[2-[4-[3-(3-fluorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride.
What is the SMILES notation for 2-amino-2-[2-[4-[3-(3-fluorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride?
The canonical SMILES for 2-amino-2-[2-[4-[3-(3-fluorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride is Cl.NC(CO)(CO)CCc1ccc(OCCCc2cccc(F)c2)c(C(F)(F)F)c1.
What is the InChIKey of 2-amino-2-[2-[4-[3-(3-fluorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride?
The InChIKey is KXHQUOARJXKAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F4NO3.ClH/c22-17-5-1-3-15(11-17)4-2-10-29-19-7-6-16(12-18(19)21(23,24)25)8-9-20(26,13-27)14-28;/h1,3,5-7,11-12,27-28H,2,4,8-10,13-14,26H2;1H.
What are the key properties of 2-amino-2-[2-[4-[3-(3-fluorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride?
2-amino-2-[2-[4-[3-(3-fluorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride has a molecular weight of 451.89 g/mol, XLogP of 3.89, 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-(3-fluorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride is sourced from PubChem (CID 66594042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).