2-(4-bromoanilino)-N-[(2-fluorophenyl)methylideneamino]butanamide

C17H17BrFN3O — CID 3470743

IUPAC2-(4-bromoanilino)-N-[(2-fluorophenyl)methylideneamino]butanamide
SMILESCCC(Nc1ccc(Br)cc1)C(=O)NN=Cc1ccccc1F
InChIInChI=1S/C17H17BrFN3O/c1-2-16(21-14-9-7-13(18)8-10-14)17(23)22-20-11-12-5-3-4-6-15(12)19/h3-11,16,21H,2H2,1H3,(H,22,23)
InChIKeyQEPOUPWAWMBJOK-UHFFFAOYSA-N
MW378.25 g/mol
LogP3.93
Rot. Bonds6

About 2-(4-bromoanilino)-N-[(2-fluorophenyl)methylideneamino]butanamide

2-(4-bromoanilino)-N-[(2-fluorophenyl)methylideneamino]butanamide (PubChem CID 3470743) has the molecular formula C17H17BrFN3O and a molecular weight of 378.25 g/mol. Its IUPAC name is 2-(4-bromoanilino)-N-[(2-fluorophenyl)methylideneamino]butanamide.

Molecular Properties

Compound Name2-(4-bromoanilino)-N-[(2-fluorophenyl)methylideneamino]butanamide
PubChem CID3470743
Molecular FormulaC17H17BrFN3O
Molecular Weight378.25 g/mol
Exact Mass377.05
IUPAC Name2-(4-bromoanilino)-N-[(2-fluorophenyl)methylideneamino]butanamide
SMILESCCC(Nc1ccc(Br)cc1)C(=O)NN=Cc1ccccc1F
InChIInChI=1S/C17H17BrFN3O/c1-2-16(21-14-9-7-13(18)8-10-14)17(23)22-20-11-12-5-3-4-6-15(12)19/h3-11,16,21H,2H2,1H3,(H,22,23)
InChIKeyQEPOUPWAWMBJOK-UHFFFAOYSA-N
XLogP3.93
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.25
LogP ≤ 53.93
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

(2S)-N-[(2-fluorophenyl)methylideneamino]-2-(4-methoxyanilino)butanamide
CID 840598
(2R)-2-anilino-N-[(E)-(2-hydroxyphenyl)methylideneamino]butanamide
CID 135764360
2-(4-bromoanilino)-N-[(2-phenylmethoxyphenyl)methylideneamino]butanamide
CID 5168046
(2S)-2-(4-bromoanilino)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]butanamide
CID 136757862
(2S)-2-(4-bromoanilino)-N-[(E)-1H-indol-3-ylmethylideneamino]butanamide
CID 135689021
2-(4-bromoanilino)-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]butanamide
CID 3810139
2-(4-bromoanilino)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]butanamide
CID 135822355
2-(4-bromoanilino)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]butanamide
CID 135614393
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-chloroanilino)butanamide
CID 4151265
2-anilino-N-[(5-bromo-2-methoxyphenyl)methylideneamino]butanamide
CID 3535801
(2S)-2-(4-bromoanilino)-N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]butanamide
CID 136861871
(2S)-2-(4-bromoanilino)-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]butanamide
CID 6989360

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoanilino)-N-[(2-fluorophenyl)methylideneamino]butanamide?
The IUPAC name of 2-(4-bromoanilino)-N-[(2-fluorophenyl)methylideneamino]butanamide (CID 3470743) is 2-(4-bromoanilino)-N-[(2-fluorophenyl)methylideneamino]butanamide.
What is the SMILES notation for 2-(4-bromoanilino)-N-[(2-fluorophenyl)methylideneamino]butanamide?
The canonical SMILES for 2-(4-bromoanilino)-N-[(2-fluorophenyl)methylideneamino]butanamide is CCC(Nc1ccc(Br)cc1)C(=O)NN=Cc1ccccc1F.
What is the InChIKey of 2-(4-bromoanilino)-N-[(2-fluorophenyl)methylideneamino]butanamide?
The InChIKey is QEPOUPWAWMBJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFN3O/c1-2-16(21-14-9-7-13(18)8-10-14)17(23)22-20-11-12-5-3-4-6-15(12)19/h3-11,16,21H,2H2,1H3,(H,22,23).
What are the key properties of 2-(4-bromoanilino)-N-[(2-fluorophenyl)methylideneamino]butanamide?
2-(4-bromoanilino)-N-[(2-fluorophenyl)methylideneamino]butanamide has a molecular weight of 378.25 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromoanilino)-N-[(2-fluorophenyl)methylideneamino]butanamide is sourced from PubChem (CID 3470743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).