4-bromo-N-[(Z)-[4-oxo-4-[3-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide

C18H15BrF3N3O2 — CID 6012087

IUPAC4-bromo-N-[(Z)-[4-oxo-4-[3-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide
SMILESC/C(CC(=O)Nc1cccc(C(F)(F)F)c1)=N/NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H15BrF3N3O2/c1-11(24-25-17(27)12-5-7-14(19)8-6-12)9-16(26)23-15-4-2-3-13(10-15)18(20,21)22/h2-8,10H,9H2,1H3,(H,23,26)(H,25,27)/b24-11-
InChIKeyBBYGPQPSCHMBEL-MYKKPKGFSA-N
MW442.24 g/mol
LogP4.60
Rot. Bonds5

About 4-bromo-N-[(Z)-[4-oxo-4-[3-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide

4-bromo-N-[(Z)-[4-oxo-4-[3-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide (PubChem CID 6012087) has the molecular formula C18H15BrF3N3O2 and a molecular weight of 442.24 g/mol. Its IUPAC name is 4-bromo-N-[(Z)-[4-oxo-4-[3-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(Z)-[4-oxo-4-[3-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide
PubChem CID6012087
Molecular FormulaC18H15BrF3N3O2
Molecular Weight442.24 g/mol
Exact Mass441.03
IUPAC Name4-bromo-N-[(Z)-[4-oxo-4-[3-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide
SMILESC/C(CC(=O)Nc1cccc(C(F)(F)F)c1)=N/NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H15BrF3N3O2/c1-11(24-25-17(27)12-5-7-14(19)8-6-12)9-16(26)23-15-4-2-3-13(10-15)18(20,21)22/h2-8,10H,9H2,1H3,(H,23,26)(H,25,27)/b24-11-
InChIKeyBBYGPQPSCHMBEL-MYKKPKGFSA-N
XLogP4.60
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.24
LogP ≤ 54.60
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

(3Z)-3-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]-N-[3-(trifluoromethyl)phenyl]butanamide
CID 6175992
4-bromo-N-[3-(trifluoromethyl)phenyl]benzamide
CID 788568
2-hydroxy-3-methyl-N-[[4-oxo-4-[3-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide
CID 2889180
3-(formylhydrazinylidene)-N-[3-(trifluoromethyl)phenyl]butanamide
CID 3396370
3-[(4-bromobenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54791205
N-[(E)-[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]pyridine-4-carboxamide
CID 6085415
N-[[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]-4-chlorobenzamide
CID 3481558
N-(4-acetylphenyl)-N'-[3-(trifluoromethyl)phenyl]propanediamide
CID 108956065
3-fluoro-N-[(Z)-[4-(3-fluoroanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 5371304
4-[[2-(4-bromophenoxy)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 28639192
N'-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]propanediamide
CID 108956063
3-[(4-bromobenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54791617

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(Z)-[4-oxo-4-[3-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide?
The IUPAC name of 4-bromo-N-[(Z)-[4-oxo-4-[3-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide (CID 6012087) is 4-bromo-N-[(Z)-[4-oxo-4-[3-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide.
What is the SMILES notation for 4-bromo-N-[(Z)-[4-oxo-4-[3-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide?
The canonical SMILES for 4-bromo-N-[(Z)-[4-oxo-4-[3-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide is C/C(CC(=O)Nc1cccc(C(F)(F)F)c1)=N/NC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(Z)-[4-oxo-4-[3-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide?
The InChIKey is BBYGPQPSCHMBEL-MYKKPKGFSA-N. The full InChI is InChI=1S/C18H15BrF3N3O2/c1-11(24-25-17(27)12-5-7-14(19)8-6-12)9-16(26)23-15-4-2-3-13(10-15)18(20,21)22/h2-8,10H,9H2,1H3,(H,23,26)(H,25,27)/b24-11-.
What are the key properties of 4-bromo-N-[(Z)-[4-oxo-4-[3-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide?
4-bromo-N-[(Z)-[4-oxo-4-[3-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide has a molecular weight of 442.24 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(Z)-[4-oxo-4-[3-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide is sourced from PubChem (CID 6012087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).