N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide

C25H11Cl3F10N4O5 — CID 135341308

About N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide

N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide (PubChem CID 135341308) has the molecular formula C25H11Cl3F10N4O5 and a molecular weight of 743.72 g/mol. Its IUPAC name is N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide.

Molecular Properties

• Compound Name: N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide
• PubChem CID: 135341308
• Molecular Formula: C25H11Cl3F10N4O5
• Molecular Weight: 743.72 g/mol
• Exact Mass: 741.96
• IUPAC Name: N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide
• SMILES: O=C(NNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(C(F)=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C25H11Cl3F10N4O5/c26-15-4-10(5-16(27)20(15)28)13(24(33,34)35)8-17(29)9-1-2-12(14(3-9)25(36,37)38)22(43)40-39-21-18(41(44)45)6-11(23(30,31)32)7-19(21)42(46)47/h1-8,13,39H,(H,40,43)
• InChIKey: OOMMNCXUFVTSPZ-UHFFFAOYSA-N
• XLogP: 9.91
• TPSA: 127.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.72
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide?

The IUPAC name of N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide (CID 135341308) is N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide.

What is the SMILES notation for N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide?

The canonical SMILES for N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide is O=C(NNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(C(F)=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F.

What is the InChIKey of N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide?

The InChIKey is OOMMNCXUFVTSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H11Cl3F10N4O5/c26-15-4-10(5-16(27)20(15)28)13(24(33,34)35)8-17(29)9-1-2-12(14(3-9)25(36,37)38)22(43)40-39-21-18(41(44)45)6-11(23(30,31)32)7-19(21)42(46)47/h1-8,13,39H,(H,40,43).

What are the key properties of N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide?

N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide has a molecular weight of 743.72 g/mol, XLogP of 9.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide is sourced from PubChem (CID 135341308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).