[2-[(Z)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate

C22H18F7N3O2 — CID 171837337

About [2-[(Z)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate

[2-[(Z)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate (PubChem CID 171837337) has the molecular formula C22H18F7N3O2 and a molecular weight of 489.39 g/mol. Its IUPAC name is [2-[(Z)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate.

Molecular Properties

• Compound Name: [2-[(Z)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
• PubChem CID: 171837337
• Molecular Formula: C22H18F7N3O2
• Molecular Weight: 489.39 g/mol
• Exact Mass: 489.13
• IUPAC Name: [2-[(Z)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate
• SMILES: CN(C(=O)Oc1c(C(=C/N)/C=N/C2CC2)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)cc1
• InChI: InChI=1S/C22H18F7N3O2/c1-32(16-6-2-14(23)3-7-16)20(33)34-19-17(12(10-30)11-31-15-4-5-15)8-13(21(24,25)26)9-18(19)22(27,28)29/h2-3,6-11,15H,4-5,30H2,1H3/b12-10+,31-11+
• InChIKey: VPOWBXAKHQGHHC-QCCFEXBSSA-N
• XLogP: 6.03
• TPSA: 67.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.39
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?

The IUPAC name of [2-[(Z)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate (CID 171837337) is [2-[(Z)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate.

What is the SMILES notation for [2-[(Z)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?

The canonical SMILES for [2-[(Z)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate is CN(C(=O)Oc1c(C(=C/N)/C=N/C2CC2)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)cc1.

What is the InChIKey of [2-[(Z)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?

The InChIKey is VPOWBXAKHQGHHC-QCCFEXBSSA-N. The full InChI is InChI=1S/C22H18F7N3O2/c1-32(16-6-2-14(23)3-7-16)20(33)34-19-17(12(10-30)11-31-15-4-5-15)8-13(21(24,25)26)9-18(19)22(27,28)29/h2-3,6-11,15H,4-5,30H2,1H3/b12-10+,31-11+.

What are the key properties of [2-[(Z)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate?

[2-[(Z)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate has a molecular weight of 489.39 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]-4,6-bis(trifluoromethyl)phenyl] N-(4-fluorophenyl)-N-methylcarbamate is sourced from PubChem (CID 171837337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).