N-[[2-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline

C21H9Cl2F7I2N2O — CID 3110875

About N-[[2-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline

N-[[2-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline (PubChem CID 3110875) has the molecular formula C21H9Cl2F7I2N2O and a molecular weight of 763.02 g/mol. Its IUPAC name is N-[[2-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: N-[[2-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline
• PubChem CID: 3110875
• Molecular Formula: C21H9Cl2F7I2N2O
• Molecular Weight: 763.02 g/mol
• Exact Mass: 761.81
• IUPAC Name: N-[[2-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline
• SMILES: Fc1c(F)c(C(F)(F)F)c(F)c(F)c1NN=Cc1cc(I)cc(I)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C21H9Cl2F7I2N2O/c22-10-2-1-8(12(23)4-10)7-35-20-9(3-11(31)5-13(20)32)6-33-34-19-17(26)15(24)14(21(28,29)30)16(25)18(19)27/h1-6,34H,7H2
• InChIKey: NRPZCKJGLOCKLT-UHFFFAOYSA-N
• XLogP: 8.80
• TPSA: 33.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.02
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline?

The IUPAC name of N-[[2-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline (CID 3110875) is N-[[2-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline.

What is the SMILES notation for N-[[2-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline?

The canonical SMILES for N-[[2-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline is Fc1c(F)c(C(F)(F)F)c(F)c(F)c1NN=Cc1cc(I)cc(I)c1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of N-[[2-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline?

The InChIKey is NRPZCKJGLOCKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H9Cl2F7I2N2O/c22-10-2-1-8(12(23)4-10)7-35-20-9(3-11(31)5-13(20)32)6-33-34-19-17(26)15(24)14(21(28,29)30)16(25)18(19)27/h1-6,34H,7H2.

What are the key properties of N-[[2-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline?

N-[[2-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline has a molecular weight of 763.02 g/mol, XLogP of 8.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 3110875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).