4-tert-butyl-2-[(2,4,6-trifluorophenyl)iminomethyl]phenol

C17H16F3NO — CID 136928876

IUPAC4-tert-butyl-2-[(2,4,6-trifluorophenyl)iminomethyl]phenol
SMILESCC(C)(C)c1ccc(O)c(/C=N/c2c(F)cc(F)cc2F)c1
InChIInChI=1S/C17H16F3NO/c1-17(2,3)11-4-5-15(22)10(6-11)9-21-16-13(19)7-12(18)8-14(16)20/h4-9,22H,1-3H3/b21-9+
InChIKeyLFEPFWKHZOWARB-ZVBGSRNCSA-N
MW307.32 g/mol
LogP4.86
Rot. Bonds2

About 4-tert-butyl-2-[(2,4,6-trifluorophenyl)iminomethyl]phenol

4-tert-butyl-2-[(2,4,6-trifluorophenyl)iminomethyl]phenol (PubChem CID 136928876) has the molecular formula C17H16F3NO and a molecular weight of 307.32 g/mol. Its IUPAC name is 4-tert-butyl-2-[(2,4,6-trifluorophenyl)iminomethyl]phenol.

Molecular Properties

Compound Name4-tert-butyl-2-[(2,4,6-trifluorophenyl)iminomethyl]phenol
PubChem CID136928876
Molecular FormulaC17H16F3NO
Molecular Weight307.32 g/mol
Exact Mass307.12
IUPAC Name4-tert-butyl-2-[(2,4,6-trifluorophenyl)iminomethyl]phenol
SMILESCC(C)(C)c1ccc(O)c(/C=N/c2c(F)cc(F)cc2F)c1
InChIInChI=1S/C17H16F3NO/c1-17(2,3)11-4-5-15(22)10(6-11)9-21-16-13(19)7-12(18)8-14(16)20/h4-9,22H,1-3H3/b21-9+
InChIKeyLFEPFWKHZOWARB-ZVBGSRNCSA-N
XLogP4.86
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 11062790
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CID 136775436
4-tert-butyl-2-[(phenylhydrazinylidene)methyl]phenol
CID 169381697
2-[(3,5-ditert-butylphenyl)iminomethyl]benzene-1,4-diol
CID 136802639
4-chloro-2-[[2-fluoro-5-(trifluoromethyl)phenyl]iminomethyl]phenol
CID 162650883
4-tert-butyl-2-(3-hydroxyprop-1-enyl)phenol
CID 169453803
4-tert-butyl-2-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]iminomethyl]phenol
CID 135512991
2-[[8-[[2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]naphthalen-1-yl]iminomethyl]-4-(trifluoromethyl)phenol
CID 137068909
4-tert-butyl-2-[[5-[(3-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]phenol
CID 3109077
4-[(2-amino-5-hydroxyphenyl)methylideneamino]-3,5-difluorophenol;ethane
CID 153368047
(S)-N-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 150635533
4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;cobalt;nitric acid
CID 165430868

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[(2,4,6-trifluorophenyl)iminomethyl]phenol?
The IUPAC name of 4-tert-butyl-2-[(2,4,6-trifluorophenyl)iminomethyl]phenol (CID 136928876) is 4-tert-butyl-2-[(2,4,6-trifluorophenyl)iminomethyl]phenol.
What is the SMILES notation for 4-tert-butyl-2-[(2,4,6-trifluorophenyl)iminomethyl]phenol?
The canonical SMILES for 4-tert-butyl-2-[(2,4,6-trifluorophenyl)iminomethyl]phenol is CC(C)(C)c1ccc(O)c(/C=N/c2c(F)cc(F)cc2F)c1.
What is the InChIKey of 4-tert-butyl-2-[(2,4,6-trifluorophenyl)iminomethyl]phenol?
The InChIKey is LFEPFWKHZOWARB-ZVBGSRNCSA-N. The full InChI is InChI=1S/C17H16F3NO/c1-17(2,3)11-4-5-15(22)10(6-11)9-21-16-13(19)7-12(18)8-14(16)20/h4-9,22H,1-3H3/b21-9+.
What are the key properties of 4-tert-butyl-2-[(2,4,6-trifluorophenyl)iminomethyl]phenol?
4-tert-butyl-2-[(2,4,6-trifluorophenyl)iminomethyl]phenol has a molecular weight of 307.32 g/mol, XLogP of 4.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[(2,4,6-trifluorophenyl)iminomethyl]phenol is sourced from PubChem (CID 136928876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).