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

C17H13BrF3N3O2 — CID 3413334

IUPAC4-bromo-N-[1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
SMILESCC(=NNC(=O)c1ccc(Br)cc1)c1ccc(NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C17H13BrF3N3O2/c1-10(23-24-15(25)12-2-6-13(18)7-3-12)11-4-8-14(9-5-11)22-16(26)17(19,20)21/h2-9H,1H3,(H,22,26)(H,24,25)
InChIKeyIMBFUSTXSKLRIO-UHFFFAOYSA-N
MW428.21 g/mol
LogP4.10
Rot. Bonds4

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

4-bromo-N-[1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide (PubChem CID 3413334) has the molecular formula C17H13BrF3N3O2 and a molecular weight of 428.21 g/mol. Its IUPAC name is 4-bromo-N-[1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide.

Molecular Properties

Compound Name4-bromo-N-[1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
PubChem CID3413334
Molecular FormulaC17H13BrF3N3O2
Molecular Weight428.21 g/mol
Exact Mass427.01
IUPAC Name4-bromo-N-[1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
SMILESCC(=NNC(=O)c1ccc(Br)cc1)c1ccc(NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C17H13BrF3N3O2/c1-10(23-24-15(25)12-2-6-13(18)7-3-12)11-4-8-14(9-5-11)22-16(26)17(19,20)21/h2-9H,1H3,(H,22,26)(H,24,25)
InChIKeyIMBFUSTXSKLRIO-UHFFFAOYSA-N
XLogP4.10
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.21
LogP ≤ 54.10
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

4-tert-butyl-N-[1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
CID 4061369
N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
CID 5412073
4-acetamido-N-[(Z)-1-(4-bromophenyl)ethylideneamino]benzamide
CID 6134709
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
4-benzamido-N-[(Z)-1-(4-bromophenyl)ethylideneamino]benzamide
CID 6272222
N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]pyridine-3-carboxamide
CID 6091313
2-methoxy-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
CID 6084116
N-[1-(4-bromophenyl)ethylideneamino]-4-(cyclopropanecarbonylamino)benzamide
CID 4507337
N-[(E)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]furan-2-carboxamide
CID 6949118
N-[1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]furan-2-carboxamide
CID 840435
N-[1-(4-bromophenyl)ethylideneamino]-4-hydroxybenzamide
CID 1274836

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide?
The IUPAC name of 4-bromo-N-[1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide (CID 3413334) is 4-bromo-N-[1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide.
What is the SMILES notation for 4-bromo-N-[1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide?
The canonical SMILES for 4-bromo-N-[1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide is CC(=NNC(=O)c1ccc(Br)cc1)c1ccc(NC(=O)C(F)(F)F)cc1.
What is the InChIKey of 4-bromo-N-[1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide?
The InChIKey is IMBFUSTXSKLRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF3N3O2/c1-10(23-24-15(25)12-2-6-13(18)7-3-12)11-4-8-14(9-5-11)22-16(26)17(19,20)21/h2-9H,1H3,(H,22,26)(H,24,25).
What are the key properties of 4-bromo-N-[1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide?
4-bromo-N-[1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide has a molecular weight of 428.21 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide is sourced from PubChem (CID 3413334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).