1-(3,5-ditert-butyl-2-methoxyphenyl)-N-[2-(2,3,4,5,6-pentafluorophenoxy)phenyl]methanimine

C28H28F5NO2 — CID 143795555

IUPAC1-(3,5-ditert-butyl-2-methoxyphenyl)-N-[2-(2,3,4,5,6-pentafluorophenoxy)phenyl]methanimine
SMILESCOc1c(/C=N/c2ccccc2Oc2c(F)c(F)c(F)c(F)c2F)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C28H28F5NO2/c1-27(2,3)16-12-15(25(35-7)17(13-16)28(4,5)6)14-34-18-10-8-9-11-19(18)36-26-23(32)21(30)20(29)22(31)24(26)33/h8-14H,1-7H3/b34-14+
InChIKeyWRLLSLXDKFFWFB-HBHSWBPBSA-N
MW505.53 g/mol
LogP8.53
Rot. Bonds5

About 1-(3,5-ditert-butyl-2-methoxyphenyl)-N-[2-(2,3,4,5,6-pentafluorophenoxy)phenyl]methanimine

1-(3,5-ditert-butyl-2-methoxyphenyl)-N-[2-(2,3,4,5,6-pentafluorophenoxy)phenyl]methanimine (PubChem CID 143795555) has the molecular formula C28H28F5NO2 and a molecular weight of 505.53 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-2-methoxyphenyl)-N-[2-(2,3,4,5,6-pentafluorophenoxy)phenyl]methanimine.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-2-methoxyphenyl)-N-[2-(2,3,4,5,6-pentafluorophenoxy)phenyl]methanimine
PubChem CID143795555
Molecular FormulaC28H28F5NO2
Molecular Weight505.53 g/mol
Exact Mass505.20
IUPAC Name1-(3,5-ditert-butyl-2-methoxyphenyl)-N-[2-(2,3,4,5,6-pentafluorophenoxy)phenyl]methanimine
SMILESCOc1c(/C=N/c2ccccc2Oc2c(F)c(F)c(F)c(F)c2F)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C28H28F5NO2/c1-27(2,3)16-12-15(25(35-7)17(13-16)28(4,5)6)14-34-18-10-8-9-11-19(18)36-26-23(32)21(30)20(29)22(31)24(26)33/h8-14H,1-7H3/b34-14+
InChIKeyWRLLSLXDKFFWFB-HBHSWBPBSA-N
XLogP8.53
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.53
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

2,4-ditert-butyl-6-[[2-(2,3,4,6-tetrafluoro-5-methylphenoxy)phenyl]iminomethyl]phenol;trichlorotitanium
CID 162285378
2,4-ditert-butyl-6-[[2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]phenol
CID 137211461
1-(3,5-ditert-butyl-2-dimethylalumanyloxyphenyl)-N-(2-phenoxyphenyl)methanimine
CID 16687406
bis[2-[(2-aminophenyl)iminomethyl]-4,6-ditert-butylphenoxy]alumanylium
CID 16688684
2-[(3,5-ditert-butyl-2-methoxyphenyl)methylideneamino]-2,2-diphenylacetic acid
CID 58531885
2,4-ditert-butyl-6-[[2-(2,6-dimethylphenoxy)phenyl]iminomethyl]phenol;2,4-ditert-butyl-6-[[2-(N-methylanilino)phenyl]iminomethyl]phenol
CID 137057879
2,4-ditert-butyl-6-[[2-[[3,5-ditert-butyl-2-[chloro(methyl)alumanyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenol
CID 155648257
chromium;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol;ethane
CID 155737356
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]benzaldehyde
CID 135980172
2,4-ditert-butyl-6-[(2-methylphenyl)iminomethyl]phenol
CID 135980173
2,4-ditert-butyl-6-[(2-sulfanylphenyl)iminomethyl]phenol;titanium
CID 160643890
4,6-ditert-butyl-3-[(2-methoxyphenyl)iminomethyl]benzene-1,2-diol
CID 138115656

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-2-methoxyphenyl)-N-[2-(2,3,4,5,6-pentafluorophenoxy)phenyl]methanimine?
The IUPAC name of 1-(3,5-ditert-butyl-2-methoxyphenyl)-N-[2-(2,3,4,5,6-pentafluorophenoxy)phenyl]methanimine (CID 143795555) is 1-(3,5-ditert-butyl-2-methoxyphenyl)-N-[2-(2,3,4,5,6-pentafluorophenoxy)phenyl]methanimine.
What is the SMILES notation for 1-(3,5-ditert-butyl-2-methoxyphenyl)-N-[2-(2,3,4,5,6-pentafluorophenoxy)phenyl]methanimine?
The canonical SMILES for 1-(3,5-ditert-butyl-2-methoxyphenyl)-N-[2-(2,3,4,5,6-pentafluorophenoxy)phenyl]methanimine is COc1c(/C=N/c2ccccc2Oc2c(F)c(F)c(F)c(F)c2F)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 1-(3,5-ditert-butyl-2-methoxyphenyl)-N-[2-(2,3,4,5,6-pentafluorophenoxy)phenyl]methanimine?
The InChIKey is WRLLSLXDKFFWFB-HBHSWBPBSA-N. The full InChI is InChI=1S/C28H28F5NO2/c1-27(2,3)16-12-15(25(35-7)17(13-16)28(4,5)6)14-34-18-10-8-9-11-19(18)36-26-23(32)21(30)20(29)22(31)24(26)33/h8-14H,1-7H3/b34-14+.
What are the key properties of 1-(3,5-ditert-butyl-2-methoxyphenyl)-N-[2-(2,3,4,5,6-pentafluorophenoxy)phenyl]methanimine?
1-(3,5-ditert-butyl-2-methoxyphenyl)-N-[2-(2,3,4,5,6-pentafluorophenoxy)phenyl]methanimine has a molecular weight of 505.53 g/mol, XLogP of 8.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butyl-2-methoxyphenyl)-N-[2-(2,3,4,5,6-pentafluorophenoxy)phenyl]methanimine is sourced from PubChem (CID 143795555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).