N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2,3,4,5,6-pentafluoroaniline

C20H10BrCl2F5N2O — CID 6257661

About N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2,3,4,5,6-pentafluoroaniline

N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2,3,4,5,6-pentafluoroaniline (PubChem CID 6257661) has the molecular formula C20H10BrCl2F5N2O and a molecular weight of 540.11 g/mol. Its IUPAC name is N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2,3,4,5,6-pentafluoroaniline.

Molecular Properties

• Compound Name: N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2,3,4,5,6-pentafluoroaniline
• PubChem CID: 6257661
• Molecular Formula: C20H10BrCl2F5N2O
• Molecular Weight: 540.11 g/mol
• Exact Mass: 537.93
• IUPAC Name: N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2,3,4,5,6-pentafluoroaniline
• SMILES: Fc1c(F)c(F)c(N/N=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)c(Br)c2)c(F)c1F
• InChI: InChI=1S/C20H10BrCl2F5N2O/c21-11-5-9(2-4-14(11)31-8-10-1-3-12(22)13(23)6-10)7-29-30-20-18(27)16(25)15(24)17(26)19(20)28/h1-7,30H,8H2/b29-7-
• InChIKey: QMSJRYIQYQLOPO-BPQMRJFZSA-N
• XLogP: 7.48
• TPSA: 33.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.11
LogP ≤ 5	7.48
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': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2,3,4,5,6-pentafluoroaniline?

The IUPAC name of N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2,3,4,5,6-pentafluoroaniline (CID 6257661) is N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2,3,4,5,6-pentafluoroaniline.

What is the SMILES notation for N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2,3,4,5,6-pentafluoroaniline?

The canonical SMILES for N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2,3,4,5,6-pentafluoroaniline is Fc1c(F)c(F)c(N/N=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)c(Br)c2)c(F)c1F.

What is the InChIKey of N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2,3,4,5,6-pentafluoroaniline?

The InChIKey is QMSJRYIQYQLOPO-BPQMRJFZSA-N. The full InChI is InChI=1S/C20H10BrCl2F5N2O/c21-11-5-9(2-4-14(11)31-8-10-1-3-12(22)13(23)6-10)7-29-30-20-18(27)16(25)15(24)17(26)19(20)28/h1-7,30H,8H2/b29-7-.

What are the key properties of N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2,3,4,5,6-pentafluoroaniline?

N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2,3,4,5,6-pentafluoroaniline has a molecular weight of 540.11 g/mol, XLogP of 7.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2,3,4,5,6-pentafluoroaniline is sourced from PubChem (CID 6257661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).