4-[3,3-difluoro-4-(methylideneamino)-5-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-N-methyl-1,3-diaza-5-azoniacyclohexa-4,5,6-trien-2-imine

C12H13F2N6+ — CID 176521151

About 4-[3,3-difluoro-4-(methylideneamino)-5-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-N-methyl-1,3-diaza-5-azoniacyclohexa-4,5,6-trien-2-imine

4-[3,3-difluoro-4-(methylideneamino)-5-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-N-methyl-1,3-diaza-5-azoniacyclohexa-4,5,6-trien-2-imine (PubChem CID 176521151) has the molecular formula C12H13F2N6+ and a molecular weight of 279.27 g/mol. Its IUPAC name is 4-[3,3-difluoro-4-(methylideneamino)-5-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-N-methyl-1,3-diaza-5-azoniacyclohexa-4,5,6-trien-2-imine.

Molecular Properties

• Compound Name: 4-[3,3-difluoro-4-(methylideneamino)-5-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-N-methyl-1,3-diaza-5-azoniacyclohexa-4,5,6-trien-2-imine
• PubChem CID: 176521151
• Molecular Formula: C12H13F2N6+
• Molecular Weight: 279.27 g/mol
• Exact Mass: 279.12
• IUPAC Name: 4-[3,3-difluoro-4-(methylideneamino)-5-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-N-methyl-1,3-diaza-5-azoniacyclohexa-4,5,6-trien-2-imine
• SMILES: C=NC1=C(/C=C\C)N(C2=[N+]=C=N/C(=N\C)N2)CC1(F)F
• InChI: InChI=1S/C12H12F2N6/c1-4-5-8-9(15-2)12(13,14)6-20(8)11-18-7-17-10(16-3)19-11/h4-5H,2,6H2,1,3H3/p+1/b5-4-,16-10+
• InChIKey: JFSURAKNUYKOAG-ORMIEZFOSA-O
• XLogP: 0.61
• TPSA: 66.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	279.27
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3,3-difluoro-4-(methylideneamino)-5-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-N-methyl-1,3-diaza-5-azoniacyclohexa-4,5,6-trien-2-imine?

The IUPAC name of 4-[3,3-difluoro-4-(methylideneamino)-5-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-N-methyl-1,3-diaza-5-azoniacyclohexa-4,5,6-trien-2-imine (CID 176521151) is 4-[3,3-difluoro-4-(methylideneamino)-5-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-N-methyl-1,3-diaza-5-azoniacyclohexa-4,5,6-trien-2-imine.

What is the SMILES notation for 4-[3,3-difluoro-4-(methylideneamino)-5-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-N-methyl-1,3-diaza-5-azoniacyclohexa-4,5,6-trien-2-imine?

The canonical SMILES for 4-[3,3-difluoro-4-(methylideneamino)-5-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-N-methyl-1,3-diaza-5-azoniacyclohexa-4,5,6-trien-2-imine is C=NC1=C(/C=C\C)N(C2=[N+]=C=N/C(=N\C)N2)CC1(F)F.

What is the InChIKey of 4-[3,3-difluoro-4-(methylideneamino)-5-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-N-methyl-1,3-diaza-5-azoniacyclohexa-4,5,6-trien-2-imine?

The InChIKey is JFSURAKNUYKOAG-ORMIEZFOSA-O. The full InChI is InChI=1S/C12H12F2N6/c1-4-5-8-9(15-2)12(13,14)6-20(8)11-18-7-17-10(16-3)19-11/h4-5H,2,6H2,1,3H3/p+1/b5-4-,16-10+.

What are the key properties of 4-[3,3-difluoro-4-(methylideneamino)-5-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-N-methyl-1,3-diaza-5-azoniacyclohexa-4,5,6-trien-2-imine?

4-[3,3-difluoro-4-(methylideneamino)-5-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-N-methyl-1,3-diaza-5-azoniacyclohexa-4,5,6-trien-2-imine has a molecular weight of 279.27 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,3-difluoro-4-(methylideneamino)-5-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]-N-methyl-1,3-diaza-5-azoniacyclohexa-4,5,6-trien-2-imine is sourced from PubChem (CID 176521151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).