3-(4-fluorophenyl)imino-3-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]propanimidamide

C₁₉H₁₉F₄N₃O — CID 123969524

About 3-(4-fluorophenyl)imino-3-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]propanimidamide

3-(4-fluorophenyl)imino-3-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]propanimidamide (PubChem CID 123969524) has the molecular formula C₁₉H₁₉F₄N₃O and a molecular weight of 381.37 g/mol. Its IUPAC name is 3-(4-fluorophenyl)imino-3-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]propanimidamide.

Molecular Properties

• Compound Name: 3-(4-fluorophenyl)imino-3-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]propanimidamide
• PubChem CID: 123969524
• Molecular Formula: C₁₉H₁₉F₄N₃O
• Molecular Weight: 381.37 g/mol
• Exact Mass: 381.15
• IUPAC Name: 3-(4-fluorophenyl)imino-3-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]propanimidamide
• SMILES: [H]/N=C(\N)C/C(=N\c1ccc(F)cc1)c1cccc(CO[C@H](C)C(F)(F)F)c1
• InChI: InChI=1S/C19H19F4N3O/c1-12(19(21,22)23)27-11-13-3-2-4-14(9-13)17(10-18(24)25)26-16-7-5-15(20)6-8-16/h2-9,12H,10-11H2,1H3,(H3,24,25)/b26-17+/t12-/m1/s1
• InChIKey: USJKRMMUJLKBHN-PTYVEDSISA-N
• XLogP: 4.74
• TPSA: 71.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.37
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 3-(4-fluorophenyl)imino-3-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]propanimidamide?

The IUPAC name of 3-(4-fluorophenyl)imino-3-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]propanimidamide (CID 123969524) is 3-(4-fluorophenyl)imino-3-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]propanimidamide.

What is the SMILES notation for 3-(4-fluorophenyl)imino-3-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]propanimidamide?

The canonical SMILES for 3-(4-fluorophenyl)imino-3-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]propanimidamide is [H]/N=C(\N)C/C(=N\c1ccc(F)cc1)c1cccc(CO[C@H](C)C(F)(F)F)c1.

What is the InChIKey of 3-(4-fluorophenyl)imino-3-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]propanimidamide?

The InChIKey is USJKRMMUJLKBHN-PTYVEDSISA-N. The full InChI is InChI=1S/C19H19F4N3O/c1-12(19(21,22)23)27-11-13-3-2-4-14(9-13)17(10-18(24)25)26-16-7-5-15(20)6-8-16/h2-9,12H,10-11H2,1H3,(H3,24,25)/b26-17+/t12-/m1/s1.

What are the key properties of 3-(4-fluorophenyl)imino-3-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]propanimidamide?

3-(4-fluorophenyl)imino-3-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]propanimidamide has a molecular weight of 381.37 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluorophenyl)imino-3-[3-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]propanimidamide is sourced from PubChem (CID 123969524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123969524 — identifiers, structure, computed properties (public domain)

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