N-[(Z)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4-cyano-2-fluorobenzamide

C20H13BrFN3O2 — CID 5457788

IUPACN-[(Z)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4-cyano-2-fluorobenzamide
SMILESCc1ccc(-c2ccc(/C=N\NC(=O)c3ccc(C#N)cc3F)o2)c(Br)c1
InChIInChI=1S/C20H13BrFN3O2/c1-12-2-5-15(17(21)8-12)19-7-4-14(27-19)11-24-25-20(26)16-6-3-13(10-23)9-18(16)22/h2-9,11H,1H3,(H,25,26)/b24-11-
InChIKeyJLEKTTNDZUJUCQ-MYKKPKGFSA-N
MW426.25 g/mol
LogP4.79
Rot. Bonds4

About N-[(Z)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4-cyano-2-fluorobenzamide

N-[(Z)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4-cyano-2-fluorobenzamide (PubChem CID 5457788) has the molecular formula C20H13BrFN3O2 and a molecular weight of 426.25 g/mol. Its IUPAC name is N-[(Z)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4-cyano-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(Z)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4-cyano-2-fluorobenzamide
PubChem CID5457788
Molecular FormulaC20H13BrFN3O2
Molecular Weight426.25 g/mol
Exact Mass425.02
IUPAC NameN-[(Z)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4-cyano-2-fluorobenzamide
SMILESCc1ccc(-c2ccc(/C=N\NC(=O)c3ccc(C#N)cc3F)o2)c(Br)c1
InChIInChI=1S/C20H13BrFN3O2/c1-12-2-5-15(17(21)8-12)19-7-4-14(27-19)11-24-25-20(26)16-6-3-13(10-23)9-18(16)22/h2-9,11H,1H3,(H,25,26)/b24-11-
InChIKeyJLEKTTNDZUJUCQ-MYKKPKGFSA-N
XLogP4.79
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.25
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-cyano-2-fluoro-N-[(5-phenylsulfanylfuran-2-yl)methylideneamino]benzamide
CID 1244627
N-[(Z)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide
CID 126233765
N-[(2R)-1-[(2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide
CID 126163480
N-[(2R)-1-[(2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]-2-chlorobenzamide
CID 126177531
(NE)-N-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydroxylamine
CID 50879288
N-[(E)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-hydroxy-5-nitrobenzamide
CID 96892341
N-[(2R)-1-[(2E)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 126157843
N-[(E)-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylideneamino]-4-cyano-2-fluorobenzamide;hydrochloride
CID 163326645
N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-hydroxy-4-methoxybenzamide
CID 126397426
N-[(2S)-1-[(2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-3,5-dinitrobenzamide
CID 126175414
(2S)-2-(4-cyanophenoxy)-N-[(Z)-[5-(2-fluorophenyl)furan-2-yl]methylideneamino]propanamide
CID 9152541
4-cyano-2-fluoro-N-[(E)-[1-(2-methylphenyl)pyrrol-2-yl]methylideneamino]benzamide
CID 25251187

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4-cyano-2-fluorobenzamide?
The IUPAC name of N-[(Z)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4-cyano-2-fluorobenzamide (CID 5457788) is N-[(Z)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4-cyano-2-fluorobenzamide.
What is the SMILES notation for N-[(Z)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4-cyano-2-fluorobenzamide?
The canonical SMILES for N-[(Z)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4-cyano-2-fluorobenzamide is Cc1ccc(-c2ccc(/C=N\NC(=O)c3ccc(C#N)cc3F)o2)c(Br)c1.
What is the InChIKey of N-[(Z)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4-cyano-2-fluorobenzamide?
The InChIKey is JLEKTTNDZUJUCQ-MYKKPKGFSA-N. The full InChI is InChI=1S/C20H13BrFN3O2/c1-12-2-5-15(17(21)8-12)19-7-4-14(27-19)11-24-25-20(26)16-6-3-13(10-23)9-18(16)22/h2-9,11H,1H3,(H,25,26)/b24-11-.
What are the key properties of N-[(Z)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4-cyano-2-fluorobenzamide?
N-[(Z)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4-cyano-2-fluorobenzamide has a molecular weight of 426.25 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4-cyano-2-fluorobenzamide is sourced from PubChem (CID 5457788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).