(2,2,2-trifluoroacetyl) 3-[2-[4-[(2,6-dichlorophenyl)methoxy]-3-(trifluoromethyl)phenyl]morpholin-4-yl]propanoate

C23H19Cl2F6NO5 — CID 88867895

About (2,2,2-trifluoroacetyl) 3-[2-[4-[(2,6-dichlorophenyl)methoxy]-3-(trifluoromethyl)phenyl]morpholin-4-yl]propanoate

(2,2,2-trifluoroacetyl) 3-[2-[4-[(2,6-dichlorophenyl)methoxy]-3-(trifluoromethyl)phenyl]morpholin-4-yl]propanoate (PubChem CID 88867895) has the molecular formula C23H19Cl2F6NO5 and a molecular weight of 574.30 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-[2-[4-[(2,6-dichlorophenyl)methoxy]-3-(trifluoromethyl)phenyl]morpholin-4-yl]propanoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 3-[2-[4-[(2,6-dichlorophenyl)methoxy]-3-(trifluoromethyl)phenyl]morpholin-4-yl]propanoate
• PubChem CID: 88867895
• Molecular Formula: C23H19Cl2F6NO5
• Molecular Weight: 574.30 g/mol
• Exact Mass: 573.05
• IUPAC Name: (2,2,2-trifluoroacetyl) 3-[2-[4-[(2,6-dichlorophenyl)methoxy]-3-(trifluoromethyl)phenyl]morpholin-4-yl]propanoate
• SMILES: O=C(CCN1CCOC(c2ccc(OCc3c(Cl)cccc3Cl)c(C(F)(F)F)c2)C1)OC(=O)C(F)(F)F
• InChI: InChI=1S/C23H19Cl2F6NO5/c24-16-2-1-3-17(25)14(16)12-36-18-5-4-13(10-15(18)22(26,27)28)19-11-32(8-9-35-19)7-6-20(33)37-21(34)23(29,30)31/h1-5,10,19H,6-9,11-12H2
• InChIKey: LSNJOQJWFOIHMI-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 65.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.30
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-[2-[4-[(2,6-dichlorophenyl)methoxy]-3-(trifluoromethyl)phenyl]morpholin-4-yl]propanoate?

The IUPAC name of (2,2,2-trifluoroacetyl) 3-[2-[4-[(2,6-dichlorophenyl)methoxy]-3-(trifluoromethyl)phenyl]morpholin-4-yl]propanoate (CID 88867895) is (2,2,2-trifluoroacetyl) 3-[2-[4-[(2,6-dichlorophenyl)methoxy]-3-(trifluoromethyl)phenyl]morpholin-4-yl]propanoate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-[2-[4-[(2,6-dichlorophenyl)methoxy]-3-(trifluoromethyl)phenyl]morpholin-4-yl]propanoate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 3-[2-[4-[(2,6-dichlorophenyl)methoxy]-3-(trifluoromethyl)phenyl]morpholin-4-yl]propanoate is O=C(CCN1CCOC(c2ccc(OCc3c(Cl)cccc3Cl)c(C(F)(F)F)c2)C1)OC(=O)C(F)(F)F.

What is the InChIKey of (2,2,2-trifluoroacetyl) 3-[2-[4-[(2,6-dichlorophenyl)methoxy]-3-(trifluoromethyl)phenyl]morpholin-4-yl]propanoate?

The InChIKey is LSNJOQJWFOIHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2F6NO5/c24-16-2-1-3-17(25)14(16)12-36-18-5-4-13(10-15(18)22(26,27)28)19-11-32(8-9-35-19)7-6-20(33)37-21(34)23(29,30)31/h1-5,10,19H,6-9,11-12H2.

What are the key properties of (2,2,2-trifluoroacetyl) 3-[2-[4-[(2,6-dichlorophenyl)methoxy]-3-(trifluoromethyl)phenyl]morpholin-4-yl]propanoate?

(2,2,2-trifluoroacetyl) 3-[2-[4-[(2,6-dichlorophenyl)methoxy]-3-(trifluoromethyl)phenyl]morpholin-4-yl]propanoate has a molecular weight of 574.30 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 3-[2-[4-[(2,6-dichlorophenyl)methoxy]-3-(trifluoromethyl)phenyl]morpholin-4-yl]propanoate is sourced from PubChem (CID 88867895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).