2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[5-(difluoromethyl)-2-(2-phenylphenyl)phenyl]methyl]guanidine;fluoromethane

C32H30F9N5 — CID 143233295

About 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[5-(difluoromethyl)-2-(2-phenylphenyl)phenyl]methyl]guanidine;fluoromethane

2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[5-(difluoromethyl)-2-(2-phenylphenyl)phenyl]methyl]guanidine;fluoromethane (PubChem CID 143233295) has the molecular formula C32H30F9N5 and a molecular weight of 655.61 g/mol. Its IUPAC name is 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[5-(difluoromethyl)-2-(2-phenylphenyl)phenyl]methyl]guanidine;fluoromethane.

Molecular Properties

• Compound Name: 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[5-(difluoromethyl)-2-(2-phenylphenyl)phenyl]methyl]guanidine;fluoromethane
• PubChem CID: 143233295
• Molecular Formula: C32H30F9N5
• Molecular Weight: 655.61 g/mol
• Exact Mass: 655.24
• IUPAC Name: 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[5-(difluoromethyl)-2-(2-phenylphenyl)phenyl]methyl]guanidine;fluoromethane
• SMILES: CF.CN(N)/N=C(\N)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)F)ccc1-c1ccccc1-c1ccccc1
• InChI: InChI=1S/C31H27F8N5.CH3F/c1-43(41)42-29(40)44(17-19-13-23(30(34,35)36)16-24(14-19)31(37,38)39)18-22-15-21(28(32)33)11-12-26(22)27-10-6-5-9-25(27)20-7-3-2-4-8-20;1-2/h2-16,28H,17-18,41H2,1H3,(H2,40,42);1H3
• InChIKey: ZEWODXDOUCYYQG-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 70.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.61
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[5-(difluoromethyl)-2-(2-phenylphenyl)phenyl]methyl]guanidine;fluoromethane?

The IUPAC name of 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[5-(difluoromethyl)-2-(2-phenylphenyl)phenyl]methyl]guanidine;fluoromethane (CID 143233295) is 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[5-(difluoromethyl)-2-(2-phenylphenyl)phenyl]methyl]guanidine;fluoromethane.

What is the SMILES notation for 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[5-(difluoromethyl)-2-(2-phenylphenyl)phenyl]methyl]guanidine;fluoromethane?

The canonical SMILES for 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[5-(difluoromethyl)-2-(2-phenylphenyl)phenyl]methyl]guanidine;fluoromethane is CF.CN(N)/N=C(\N)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)F)ccc1-c1ccccc1-c1ccccc1.

What is the InChIKey of 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[5-(difluoromethyl)-2-(2-phenylphenyl)phenyl]methyl]guanidine;fluoromethane?

The InChIKey is ZEWODXDOUCYYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F8N5.CH3F/c1-43(41)42-29(40)44(17-19-13-23(30(34,35)36)16-24(14-19)31(37,38)39)18-22-15-21(28(32)33)11-12-26(22)27-10-6-5-9-25(27)20-7-3-2-4-8-20;1-2/h2-16,28H,17-18,41H2,1H3,(H2,40,42);1H3.

What are the key properties of 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[5-(difluoromethyl)-2-(2-phenylphenyl)phenyl]methyl]guanidine;fluoromethane?

2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[5-(difluoromethyl)-2-(2-phenylphenyl)phenyl]methyl]guanidine;fluoromethane has a molecular weight of 655.61 g/mol, XLogP of 8.62, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[5-(difluoromethyl)-2-(2-phenylphenyl)phenyl]methyl]guanidine;fluoromethane is sourced from PubChem (CID 143233295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).