DFRDRKLPEWPVMW-KKMKTNMSSA-N

C₂₁H₂₃F₅N₂O₃ — CID 146403251

About DFRDRKLPEWPVMW-KKMKTNMSSA-N

DFRDRKLPEWPVMW-KKMKTNMSSA-N (PubChem CID 146403251) has the molecular formula C₂₁H₂₃F₅N₂O₃ and a molecular weight of 446.42 g/mol. Its IUPAC name is N'-[4-[3-(3,5-difluorophenoxy)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

• Compound Name: DFRDRKLPEWPVMW-KKMKTNMSSA-N
• PubChem CID: 146403251
• Molecular Formula: C₂₁H₂₃F₅N₂O₃
• Molecular Weight: 446.42 g/mol
• Exact Mass: 446.16
• IUPAC Name: N'-[4-[3-(3,5-difluorophenoxy)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
• SMILES: CCN(C)/C=N/c1cc(OC)c(C(O)(COc2cc(F)cc(F)c2)C(F)(F)F)cc1C
• InChI: InChI=1S/C21H23F5N2O3/c1-5-28(3)12-27-18-10-19(30-4)17(6-13(18)2)20(29,21(24,25)26)11-31-16-8-14(22)7-15(23)9-16/h6-10,12,29H,5,11H2,1-4H3/b27-12+
• InChIKey: DFRDRKLPEWPVMW-KKMKTNMSSA-N
• XLogP: 4.72
• TPSA: 54.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.42
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of DFRDRKLPEWPVMW-KKMKTNMSSA-N?

The IUPAC name of DFRDRKLPEWPVMW-KKMKTNMSSA-N (CID 146403251) is N'-[4-[3-(3,5-difluorophenoxy)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide.

What is the SMILES notation for DFRDRKLPEWPVMW-KKMKTNMSSA-N?

The canonical SMILES for DFRDRKLPEWPVMW-KKMKTNMSSA-N is CCN(C)/C=N/c1cc(OC)c(C(O)(COc2cc(F)cc(F)c2)C(F)(F)F)cc1C.

What is the InChIKey of DFRDRKLPEWPVMW-KKMKTNMSSA-N?

The InChIKey is DFRDRKLPEWPVMW-KKMKTNMSSA-N. The full InChI is InChI=1S/C21H23F5N2O3/c1-5-28(3)12-27-18-10-19(30-4)17(6-13(18)2)20(29,21(24,25)26)11-31-16-8-14(22)7-15(23)9-16/h6-10,12,29H,5,11H2,1-4H3/b27-12+.

What are the key properties of DFRDRKLPEWPVMW-KKMKTNMSSA-N?

DFRDRKLPEWPVMW-KKMKTNMSSA-N has a molecular weight of 446.42 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for DFRDRKLPEWPVMW-KKMKTNMSSA-N is sourced from PubChem (CID 146403251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146403251 — identifiers, structure, computed properties (public domain)

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