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

C22H26ClF6NO3 — CID 86761511

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

2-amino-2-[2-[3-(trifluoromethyl)-4-[3-[3-(trifluoromethyl)phenyl]propoxy]phenyl]ethyl]propane-1,3-diol;hydrochloride (PubChem CID 86761511) has the molecular formula C22H26ClF6NO3 and a molecular weight of 501.90 g/mol. Its IUPAC name is 2-amino-2-[2-[3-(trifluoromethyl)-4-[3-[3-(trifluoromethyl)phenyl]propoxy]phenyl]ethyl]propane-1,3-diol;hydrochloride.

Molecular Properties

• Compound Name: 2-amino-2-[2-[3-(trifluoromethyl)-4-[3-[3-(trifluoromethyl)phenyl]propoxy]phenyl]ethyl]propane-1,3-diol;hydrochloride
• PubChem CID: 86761511
• Molecular Formula: C22H26ClF6NO3
• Molecular Weight: 501.90 g/mol
• Exact Mass: 501.15
• IUPAC Name: 2-amino-2-[2-[3-(trifluoromethyl)-4-[3-[3-(trifluoromethyl)phenyl]propoxy]phenyl]ethyl]propane-1,3-diol;hydrochloride
• SMILES: Cl.NC(CO)(CO)CCc1ccc(OCCCc2cccc(C(F)(F)F)c2)c(C(F)(F)F)c1
• InChI: InChI=1S/C22H25F6NO3.ClH/c23-21(24,25)17-5-1-3-15(11-17)4-2-10-32-19-7-6-16(12-18(19)22(26,27)28)8-9-20(29,13-30)14-31;/h1,3,5-7,11-12,30-31H,2,4,8-10,13-14,29H2;1H
• InChIKey: ZCTOFYNNZQYEEW-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 75.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.90
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-[3-(trifluoromethyl)-4-[3-[3-(trifluoromethyl)phenyl]propoxy]phenyl]ethyl]propane-1,3-diol;hydrochloride?

The IUPAC name of 2-amino-2-[2-[3-(trifluoromethyl)-4-[3-[3-(trifluoromethyl)phenyl]propoxy]phenyl]ethyl]propane-1,3-diol;hydrochloride (CID 86761511) is 2-amino-2-[2-[3-(trifluoromethyl)-4-[3-[3-(trifluoromethyl)phenyl]propoxy]phenyl]ethyl]propane-1,3-diol;hydrochloride.

What is the SMILES notation for 2-amino-2-[2-[3-(trifluoromethyl)-4-[3-[3-(trifluoromethyl)phenyl]propoxy]phenyl]ethyl]propane-1,3-diol;hydrochloride?

The canonical SMILES for 2-amino-2-[2-[3-(trifluoromethyl)-4-[3-[3-(trifluoromethyl)phenyl]propoxy]phenyl]ethyl]propane-1,3-diol;hydrochloride is Cl.NC(CO)(CO)CCc1ccc(OCCCc2cccc(C(F)(F)F)c2)c(C(F)(F)F)c1.

What is the InChIKey of 2-amino-2-[2-[3-(trifluoromethyl)-4-[3-[3-(trifluoromethyl)phenyl]propoxy]phenyl]ethyl]propane-1,3-diol;hydrochloride?

The InChIKey is ZCTOFYNNZQYEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F6NO3.ClH/c23-21(24,25)17-5-1-3-15(11-17)4-2-10-32-19-7-6-16(12-18(19)22(26,27)28)8-9-20(29,13-30)14-31;/h1,3,5-7,11-12,30-31H,2,4,8-10,13-14,29H2;1H.

What are the key properties of 2-amino-2-[2-[3-(trifluoromethyl)-4-[3-[3-(trifluoromethyl)phenyl]propoxy]phenyl]ethyl]propane-1,3-diol;hydrochloride?

2-amino-2-[2-[3-(trifluoromethyl)-4-[3-[3-(trifluoromethyl)phenyl]propoxy]phenyl]ethyl]propane-1,3-diol;hydrochloride has a molecular weight of 501.90 g/mol, XLogP of 4.77, 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-[3-(trifluoromethyl)-4-[3-[3-(trifluoromethyl)phenyl]propoxy]phenyl]ethyl]propane-1,3-diol;hydrochloride is sourced from PubChem (CID 86761511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).