N-[4-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]phenyl]-1-(3,4,5-trimethoxyphenyl)methanimine

C23H17F5N2O3 — CID 139082689

IUPACN-[4-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]phenyl]-1-(3,4,5-trimethoxyphenyl)methanimine
SMILESCOc1cc(/C=N/c2ccc(/N=C/c3c(F)c(F)c(F)c(F)c3F)cc2)cc(OC)c1OC
InChIInChI=1S/C23H17F5N2O3/c1-31-16-8-12(9-17(32-2)23(16)33-3)10-29-13-4-6-14(7-5-13)30-11-15-18(24)20(26)22(28)21(27)19(15)25/h4-11H,1-3H3/b29-10+,30-11+
InChIKeyGICKPEWMCWLRKQ-QWYSZQTESA-N
MW464.39 g/mol
LogP5.91
Rot. Bonds7

About N-[4-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]phenyl]-1-(3,4,5-trimethoxyphenyl)methanimine

N-[4-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]phenyl]-1-(3,4,5-trimethoxyphenyl)methanimine (PubChem CID 139082689) has the molecular formula C23H17F5N2O3 and a molecular weight of 464.39 g/mol. Its IUPAC name is N-[4-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]phenyl]-1-(3,4,5-trimethoxyphenyl)methanimine.

Molecular Properties

Compound NameN-[4-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]phenyl]-1-(3,4,5-trimethoxyphenyl)methanimine
PubChem CID139082689
Molecular FormulaC23H17F5N2O3
Molecular Weight464.39 g/mol
Exact Mass464.12
IUPAC NameN-[4-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]phenyl]-1-(3,4,5-trimethoxyphenyl)methanimine
SMILESCOc1cc(/C=N/c2ccc(/N=C/c3c(F)c(F)c(F)c(F)c3F)cc2)cc(OC)c1OC
InChIInChI=1S/C23H17F5N2O3/c1-31-16-8-12(9-17(32-2)23(16)33-3)10-29-13-4-6-14(7-5-13)30-11-15-18(24)20(26)22(28)21(27)19(15)25/h4-11H,1-3H3/b29-10+,30-11+
InChIKeyGICKPEWMCWLRKQ-QWYSZQTESA-N
XLogP5.91
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.39
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]phenyl]-1-(3,4,5-trimethoxyphenyl)methanimine?
The IUPAC name of N-[4-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]phenyl]-1-(3,4,5-trimethoxyphenyl)methanimine (CID 139082689) is N-[4-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]phenyl]-1-(3,4,5-trimethoxyphenyl)methanimine.
What is the SMILES notation for N-[4-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]phenyl]-1-(3,4,5-trimethoxyphenyl)methanimine?
The canonical SMILES for N-[4-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]phenyl]-1-(3,4,5-trimethoxyphenyl)methanimine is COc1cc(/C=N/c2ccc(/N=C/c3c(F)c(F)c(F)c(F)c3F)cc2)cc(OC)c1OC.
What is the InChIKey of N-[4-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]phenyl]-1-(3,4,5-trimethoxyphenyl)methanimine?
The InChIKey is GICKPEWMCWLRKQ-QWYSZQTESA-N. The full InChI is InChI=1S/C23H17F5N2O3/c1-31-16-8-12(9-17(32-2)23(16)33-3)10-29-13-4-6-14(7-5-13)30-11-15-18(24)20(26)22(28)21(27)19(15)25/h4-11H,1-3H3/b29-10+,30-11+.
What are the key properties of N-[4-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]phenyl]-1-(3,4,5-trimethoxyphenyl)methanimine?
N-[4-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]phenyl]-1-(3,4,5-trimethoxyphenyl)methanimine has a molecular weight of 464.39 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]phenyl]-1-(3,4,5-trimethoxyphenyl)methanimine is sourced from PubChem (CID 139082689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).