3-fluoro-N-[(Z)-[4-(3-fluoroanilino)-4-oxobutan-2-ylidene]amino]benzamide

C17H15F2N3O2 — CID 5371304

IUPAC3-fluoro-N-[(Z)-[4-(3-fluoroanilino)-4-oxobutan-2-ylidene]amino]benzamide
SMILESC/C(CC(=O)Nc1cccc(F)c1)=N/NC(=O)c1cccc(F)c1
InChIInChI=1S/C17H15F2N3O2/c1-11(8-16(23)20-15-7-3-6-14(19)10-15)21-22-17(24)12-4-2-5-13(18)9-12/h2-7,9-10H,8H2,1H3,(H,20,23)(H,22,24)/b21-11-
InChIKeyWAVUAVYTQFEQHF-NHDPSOOVSA-N
MW331.32 g/mol
LogP3.10
Rot. Bonds5

About 3-fluoro-N-[(Z)-[4-(3-fluoroanilino)-4-oxobutan-2-ylidene]amino]benzamide

3-fluoro-N-[(Z)-[4-(3-fluoroanilino)-4-oxobutan-2-ylidene]amino]benzamide (PubChem CID 5371304) has the molecular formula C17H15F2N3O2 and a molecular weight of 331.32 g/mol. Its IUPAC name is 3-fluoro-N-[(Z)-[4-(3-fluoroanilino)-4-oxobutan-2-ylidene]amino]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[(Z)-[4-(3-fluoroanilino)-4-oxobutan-2-ylidene]amino]benzamide
PubChem CID5371304
Molecular FormulaC17H15F2N3O2
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC Name3-fluoro-N-[(Z)-[4-(3-fluoroanilino)-4-oxobutan-2-ylidene]amino]benzamide
SMILESC/C(CC(=O)Nc1cccc(F)c1)=N/NC(=O)c1cccc(F)c1
InChIInChI=1S/C17H15F2N3O2/c1-11(8-16(23)20-15-7-3-6-14(19)10-15)21-22-17(24)12-4-2-5-13(18)9-12/h2-7,9-10H,8H2,1H3,(H,20,23)(H,22,24)/b21-11-
InChIKeyWAVUAVYTQFEQHF-NHDPSOOVSA-N
XLogP3.10
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 53.10
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

N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-3-fluorobenzamide
CID 4662875
3-bromo-N-[[4-(3,4-dichloroanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 603233
(2E)-2-[(3-fluorobenzoyl)hydrazinylidene]propanoic acid
CID 102524209
N'-[[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-N-(3-methylphenyl)oxamide
CID 567431
3-acetamido-N-(3-fluorophenyl)benzamide
CID 2443243
4-bromo-N-[(Z)-[4-oxo-4-[3-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide
CID 6012087
N-[[4-(3-iodoanilino)-4-oxobutan-2-ylidene]amino]pyridine-3-carboxamide
CID 3611093
N-[(Z)-[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-3,5-dimethoxybenzamide
CID 6381242
4-acetamido-N-[[4-(4-acetamidoanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 5029798
2,4-dimethoxy-N-[(E)-[4-(3-methoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 56760922
2,4-dichloro-N-[3-[(Z)-N-[(3-fluorobenzoyl)amino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 6266105
N-[(Z)-[4-(4-fluoroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide
CID 8022864

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(Z)-[4-(3-fluoroanilino)-4-oxobutan-2-ylidene]amino]benzamide?
The IUPAC name of 3-fluoro-N-[(Z)-[4-(3-fluoroanilino)-4-oxobutan-2-ylidene]amino]benzamide (CID 5371304) is 3-fluoro-N-[(Z)-[4-(3-fluoroanilino)-4-oxobutan-2-ylidene]amino]benzamide.
What is the SMILES notation for 3-fluoro-N-[(Z)-[4-(3-fluoroanilino)-4-oxobutan-2-ylidene]amino]benzamide?
The canonical SMILES for 3-fluoro-N-[(Z)-[4-(3-fluoroanilino)-4-oxobutan-2-ylidene]amino]benzamide is C/C(CC(=O)Nc1cccc(F)c1)=N/NC(=O)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[(Z)-[4-(3-fluoroanilino)-4-oxobutan-2-ylidene]amino]benzamide?
The InChIKey is WAVUAVYTQFEQHF-NHDPSOOVSA-N. The full InChI is InChI=1S/C17H15F2N3O2/c1-11(8-16(23)20-15-7-3-6-14(19)10-15)21-22-17(24)12-4-2-5-13(18)9-12/h2-7,9-10H,8H2,1H3,(H,20,23)(H,22,24)/b21-11-.
What are the key properties of 3-fluoro-N-[(Z)-[4-(3-fluoroanilino)-4-oxobutan-2-ylidene]amino]benzamide?
3-fluoro-N-[(Z)-[4-(3-fluoroanilino)-4-oxobutan-2-ylidene]amino]benzamide has a molecular weight of 331.32 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(Z)-[4-(3-fluoroanilino)-4-oxobutan-2-ylidene]amino]benzamide is sourced from PubChem (CID 5371304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).