3-[C-[[3-(1,1-difluoroethyl)phenyl]methyl]-N-methylcarbonimidoyl]-5,5-difluoro-2-N-[1-(4-methylphenyl)ethyl]penta-1,3-diene-2,4-diamine

C25H29F4N3 — CID 175619151

About 3-[C-[[3-(1,1-difluoroethyl)phenyl]methyl]-N-methylcarbonimidoyl]-5,5-difluoro-2-N-[1-(4-methylphenyl)ethyl]penta-1,3-diene-2,4-diamine

3-[C-[[3-(1,1-difluoroethyl)phenyl]methyl]-N-methylcarbonimidoyl]-5,5-difluoro-2-N-[1-(4-methylphenyl)ethyl]penta-1,3-diene-2,4-diamine (PubChem CID 175619151) has the molecular formula C25H29F4N3 and a molecular weight of 447.52 g/mol. Its IUPAC name is 3-[C-[[3-(1,1-difluoroethyl)phenyl]methyl]-N-methylcarbonimidoyl]-5,5-difluoro-2-N-[1-(4-methylphenyl)ethyl]penta-1,3-diene-2,4-diamine.

Molecular Properties

• Compound Name: 3-[C-[[3-(1,1-difluoroethyl)phenyl]methyl]-N-methylcarbonimidoyl]-5,5-difluoro-2-N-[1-(4-methylphenyl)ethyl]penta-1,3-diene-2,4-diamine
• PubChem CID: 175619151
• Molecular Formula: C25H29F4N3
• Molecular Weight: 447.52 g/mol
• Exact Mass: 447.23
• IUPAC Name: 3-[C-[[3-(1,1-difluoroethyl)phenyl]methyl]-N-methylcarbonimidoyl]-5,5-difluoro-2-N-[1-(4-methylphenyl)ethyl]penta-1,3-diene-2,4-diamine
• SMILES: C=C(NC(C)c1ccc(C)cc1)C(=C(N)C(F)F)/C(Cc1cccc(C(C)(F)F)c1)=N/C
• InChI: InChI=1S/C25H29F4N3/c1-15-9-11-19(12-10-15)16(2)32-17(3)22(23(30)24(26)27)21(31-5)14-18-7-6-8-20(13-18)25(4,28)29/h6-13,16,24,32H,3,14,30H2,1-2,4-5H3/b23-22?,31-21+
• InChIKey: WEAXYIYQRNUERL-WRNXGHEQSA-N
• XLogP: 6.06
• TPSA: 50.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.52
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[C-[[3-(1,1-difluoroethyl)phenyl]methyl]-N-methylcarbonimidoyl]-5,5-difluoro-2-N-[1-(4-methylphenyl)ethyl]penta-1,3-diene-2,4-diamine?

The IUPAC name of 3-[C-[[3-(1,1-difluoroethyl)phenyl]methyl]-N-methylcarbonimidoyl]-5,5-difluoro-2-N-[1-(4-methylphenyl)ethyl]penta-1,3-diene-2,4-diamine (CID 175619151) is 3-[C-[[3-(1,1-difluoroethyl)phenyl]methyl]-N-methylcarbonimidoyl]-5,5-difluoro-2-N-[1-(4-methylphenyl)ethyl]penta-1,3-diene-2,4-diamine.

What is the SMILES notation for 3-[C-[[3-(1,1-difluoroethyl)phenyl]methyl]-N-methylcarbonimidoyl]-5,5-difluoro-2-N-[1-(4-methylphenyl)ethyl]penta-1,3-diene-2,4-diamine?

The canonical SMILES for 3-[C-[[3-(1,1-difluoroethyl)phenyl]methyl]-N-methylcarbonimidoyl]-5,5-difluoro-2-N-[1-(4-methylphenyl)ethyl]penta-1,3-diene-2,4-diamine is C=C(NC(C)c1ccc(C)cc1)C(=C(N)C(F)F)/C(Cc1cccc(C(C)(F)F)c1)=N/C.

What is the InChIKey of 3-[C-[[3-(1,1-difluoroethyl)phenyl]methyl]-N-methylcarbonimidoyl]-5,5-difluoro-2-N-[1-(4-methylphenyl)ethyl]penta-1,3-diene-2,4-diamine?

The InChIKey is WEAXYIYQRNUERL-WRNXGHEQSA-N. The full InChI is InChI=1S/C25H29F4N3/c1-15-9-11-19(12-10-15)16(2)32-17(3)22(23(30)24(26)27)21(31-5)14-18-7-6-8-20(13-18)25(4,28)29/h6-13,16,24,32H,3,14,30H2,1-2,4-5H3/b23-22?,31-21+.

What are the key properties of 3-[C-[[3-(1,1-difluoroethyl)phenyl]methyl]-N-methylcarbonimidoyl]-5,5-difluoro-2-N-[1-(4-methylphenyl)ethyl]penta-1,3-diene-2,4-diamine?

3-[C-[[3-(1,1-difluoroethyl)phenyl]methyl]-N-methylcarbonimidoyl]-5,5-difluoro-2-N-[1-(4-methylphenyl)ethyl]penta-1,3-diene-2,4-diamine has a molecular weight of 447.52 g/mol, XLogP of 6.06, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[C-[[3-(1,1-difluoroethyl)phenyl]methyl]-N-methylcarbonimidoyl]-5,5-difluoro-2-N-[1-(4-methylphenyl)ethyl]penta-1,3-diene-2,4-diamine is sourced from PubChem (CID 175619151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).