N-[[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine

C18H12F5N3OS — CID 168578224

About N-[[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine

N-[[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine (PubChem CID 168578224) has the molecular formula C18H12F5N3OS and a molecular weight of 413.37 g/mol. Its IUPAC name is N-[[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: N-[[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
• PubChem CID: 168578224
• Molecular Formula: C18H12F5N3OS
• Molecular Weight: 413.37 g/mol
• Exact Mass: 413.06
• IUPAC Name: N-[[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
• SMILES: Fc1cc(C=NNc2nc(-c3ccccc3)cs2)cc(F)c1OCC(F)(F)F
• InChI: InChI=1S/C18H12F5N3OS/c19-13-6-11(7-14(20)16(13)27-10-18(21,22)23)8-24-26-17-25-15(9-28-17)12-4-2-1-3-5-12/h1-9H,10H2,(H,25,26)
• InChIKey: HHITWPXUVQPWHT-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 46.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.37
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?

The IUPAC name of N-[[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine (CID 168578224) is N-[[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine.

What is the SMILES notation for N-[[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?

The canonical SMILES for N-[[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine is Fc1cc(C=NNc2nc(-c3ccccc3)cs2)cc(F)c1OCC(F)(F)F.

What is the InChIKey of N-[[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?

The InChIKey is HHITWPXUVQPWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F5N3OS/c19-13-6-11(7-14(20)16(13)27-10-18(21,22)23)8-24-26-17-25-15(9-28-17)12-4-2-1-3-5-12/h1-9H,10H2,(H,25,26).

What are the key properties of N-[[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?

N-[[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine has a molecular weight of 413.37 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 168578224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).