4-tert-butyl-N-[1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide

C21H22F3N3O2 — CID 4061369

IUPAC4-tert-butyl-N-[1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
SMILESCC(=NNC(=O)c1ccc(C(C)(C)C)cc1)c1ccc(NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C21H22F3N3O2/c1-13(14-7-11-17(12-8-14)25-19(29)21(22,23)24)26-27-18(28)15-5-9-16(10-6-15)20(2,3)4/h5-12H,1-4H3,(H,25,29)(H,27,28)
InChIKeyFGAVIBPVOCQCJK-UHFFFAOYSA-N
MW405.42 g/mol
LogP4.64
Rot. Bonds4

About 4-tert-butyl-N-[1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide

4-tert-butyl-N-[1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide (PubChem CID 4061369) has the molecular formula C21H22F3N3O2 and a molecular weight of 405.42 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
PubChem CID4061369
Molecular FormulaC21H22F3N3O2
Molecular Weight405.42 g/mol
Exact Mass405.17
IUPAC Name4-tert-butyl-N-[1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
SMILESCC(=NNC(=O)c1ccc(C(C)(C)C)cc1)c1ccc(NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C21H22F3N3O2/c1-13(14-7-11-17(12-8-14)25-19(29)21(22,23)24)26-27-18(28)15-5-9-16(10-6-15)20(2,3)4/h5-12H,1-4H3,(H,25,29)(H,27,28)
InChIKeyFGAVIBPVOCQCJK-UHFFFAOYSA-N
XLogP4.64
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
CID 5412073
4-bromo-N-[1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
CID 3413334
4-nitro-N-[1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
CID 4194720
4-nitro-N-[(E)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
CID 6974910
N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]-4-fluorobenzamide
CID 6183873
N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]pyridine-3-carboxamide
CID 6091313
4-tert-butyl-N-[4-[[1-(4-phenylphenyl)ethylideneamino]carbamoyl]phenyl]benzamide
CID 3370740
2-methoxy-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
CID 6084116
N-[1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]furan-2-carboxamide
CID 840435
N-[(E)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]furan-2-carboxamide
CID 6949118
4-amino-N-[1-(4-tert-butylphenyl)ethylideneamino]benzamide
CID 3435127
3-nitro-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
CID 6285888

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide?
The IUPAC name of 4-tert-butyl-N-[1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide (CID 4061369) is 4-tert-butyl-N-[1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide?
The canonical SMILES for 4-tert-butyl-N-[1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide is CC(=NNC(=O)c1ccc(C(C)(C)C)cc1)c1ccc(NC(=O)C(F)(F)F)cc1.
What is the InChIKey of 4-tert-butyl-N-[1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide?
The InChIKey is FGAVIBPVOCQCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O2/c1-13(14-7-11-17(12-8-14)25-19(29)21(22,23)24)26-27-18(28)15-5-9-16(10-6-15)20(2,3)4/h5-12H,1-4H3,(H,25,29)(H,27,28).
What are the key properties of 4-tert-butyl-N-[1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide?
4-tert-butyl-N-[1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide has a molecular weight of 405.42 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide is sourced from PubChem (CID 4061369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).