2-tert-butyl-6-[(2,2,2-trifluoro-1-phenylethylidene)amino]phenol

C18H18F3NO — CID 100965136

IUPAC2-tert-butyl-6-[(2,2,2-trifluoro-1-phenylethylidene)amino]phenol
SMILESCC(C)(C)c1cccc(/N=C(/c2ccccc2)C(F)(F)F)c1O
InChIInChI=1S/C18H18F3NO/c1-17(2,3)13-10-7-11-14(15(13)23)22-16(18(19,20)21)12-8-5-4-6-9-12/h4-11,23H,1-3H3/b22-16-
InChIKeyGDZSWIOGUQJANT-JWGURIENSA-N
MW321.34 g/mol
LogP5.37
Rot. Bonds2

About 2-tert-butyl-6-[(2,2,2-trifluoro-1-phenylethylidene)amino]phenol

2-tert-butyl-6-[(2,2,2-trifluoro-1-phenylethylidene)amino]phenol (PubChem CID 100965136) has the molecular formula C18H18F3NO and a molecular weight of 321.34 g/mol. Its IUPAC name is 2-tert-butyl-6-[(2,2,2-trifluoro-1-phenylethylidene)amino]phenol.

Molecular Properties

Compound Name2-tert-butyl-6-[(2,2,2-trifluoro-1-phenylethylidene)amino]phenol
PubChem CID100965136
Molecular FormulaC18H18F3NO
Molecular Weight321.34 g/mol
Exact Mass321.13
IUPAC Name2-tert-butyl-6-[(2,2,2-trifluoro-1-phenylethylidene)amino]phenol
SMILESCC(C)(C)c1cccc(/N=C(/c2ccccc2)C(F)(F)F)c1O
InChIInChI=1S/C18H18F3NO/c1-17(2,3)13-10-7-11-14(15(13)23)22-16(18(19,20)21)12-8-5-4-6-9-12/h4-11,23H,1-3H3/b22-16-
InChIKeyGDZSWIOGUQJANT-JWGURIENSA-N
XLogP5.37
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.34
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-6-[(2-phenylphenyl)diazenyl]phenol
CID 140654343
2-tert-butyl-6-(trifluoromethyldiazenyl)phenol
CID 137066159
2-tert-butyl-6-[[2-[2-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]phenyl]iminomethyl]phenol
CID 140501402
CID 102194577
CID 102194577
bis(2,6-ditert-butylphenol);methanidylbenzene;zirconium(2+)
CID 134902480
N-methyl-N-[(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino]methanamine
CID 138963203
4-[(2,2,2-trifluoro-1-phenylethylidene)amino]benzonitrile
CID 86081587
2,6-ditert-butylphenol;hydrazine;hydrate
CID 174824895
2-tert-butyl-6-(2,3-dihydro-1H-inden-4-yldiazenyl)phenol
CID 137098307
2-tert-butyl-6-methylphenol
CID 16678
bis(2-tert-butyl-6-(phenyliminomethyl)phenol);carbanide;hafnium
CID 139242538
3,6-ditert-butyl-2-phenylphenol
CID 88520586

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[(2,2,2-trifluoro-1-phenylethylidene)amino]phenol?
The IUPAC name of 2-tert-butyl-6-[(2,2,2-trifluoro-1-phenylethylidene)amino]phenol (CID 100965136) is 2-tert-butyl-6-[(2,2,2-trifluoro-1-phenylethylidene)amino]phenol.
What is the SMILES notation for 2-tert-butyl-6-[(2,2,2-trifluoro-1-phenylethylidene)amino]phenol?
The canonical SMILES for 2-tert-butyl-6-[(2,2,2-trifluoro-1-phenylethylidene)amino]phenol is CC(C)(C)c1cccc(/N=C(/c2ccccc2)C(F)(F)F)c1O.
What is the InChIKey of 2-tert-butyl-6-[(2,2,2-trifluoro-1-phenylethylidene)amino]phenol?
The InChIKey is GDZSWIOGUQJANT-JWGURIENSA-N. The full InChI is InChI=1S/C18H18F3NO/c1-17(2,3)13-10-7-11-14(15(13)23)22-16(18(19,20)21)12-8-5-4-6-9-12/h4-11,23H,1-3H3/b22-16-.
What are the key properties of 2-tert-butyl-6-[(2,2,2-trifluoro-1-phenylethylidene)amino]phenol?
2-tert-butyl-6-[(2,2,2-trifluoro-1-phenylethylidene)amino]phenol has a molecular weight of 321.34 g/mol, XLogP of 5.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[(2,2,2-trifluoro-1-phenylethylidene)amino]phenol is sourced from PubChem (CID 100965136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).