4-methoxy-N-[(Z)-(1,1,1-trifluoro-5,5-dimethyl-4-oxohexan-2-ylidene)amino]benzamide

C16H19F3N2O3 — CID 6043596

IUPAC4-methoxy-N-[(Z)-(1,1,1-trifluoro-5,5-dimethyl-4-oxohexan-2-ylidene)amino]benzamide
SMILESCOc1ccc(C(=O)N/N=C(/CC(=O)C(C)(C)C)C(F)(F)F)cc1
InChIInChI=1S/C16H19F3N2O3/c1-15(2,3)13(22)9-12(16(17,18)19)20-21-14(23)10-5-7-11(24-4)8-6-10/h5-8H,9H2,1-4H3,(H,21,23)/b20-12-
InChIKeyBCXSXCAMQBMMFU-NDENLUEZSA-N
MW344.33 g/mol
LogP3.35
Rot. Bonds5

About 4-methoxy-N-[(Z)-(1,1,1-trifluoro-5,5-dimethyl-4-oxohexan-2-ylidene)amino]benzamide

4-methoxy-N-[(Z)-(1,1,1-trifluoro-5,5-dimethyl-4-oxohexan-2-ylidene)amino]benzamide (PubChem CID 6043596) has the molecular formula C16H19F3N2O3 and a molecular weight of 344.33 g/mol. Its IUPAC name is 4-methoxy-N-[(Z)-(1,1,1-trifluoro-5,5-dimethyl-4-oxohexan-2-ylidene)amino]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[(Z)-(1,1,1-trifluoro-5,5-dimethyl-4-oxohexan-2-ylidene)amino]benzamide
PubChem CID6043596
Molecular FormulaC16H19F3N2O3
Molecular Weight344.33 g/mol
Exact Mass344.13
IUPAC Name4-methoxy-N-[(Z)-(1,1,1-trifluoro-5,5-dimethyl-4-oxohexan-2-ylidene)amino]benzamide
SMILESCOc1ccc(C(=O)N/N=C(/CC(=O)C(C)(C)C)C(F)(F)F)cc1
InChIInChI=1S/C16H19F3N2O3/c1-15(2,3)13(22)9-12(16(17,18)19)20-21-14(23)10-5-7-11(24-4)8-6-10/h5-8H,9H2,1-4H3,(H,21,23)/b20-12-
InChIKeyBCXSXCAMQBMMFU-NDENLUEZSA-N
XLogP3.35
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 53.35
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

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N-[(E)-(1-amino-2-cyanoethylidene)amino]-4-methoxybenzamide
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4-methoxy-N-[(E)-1-phenylhexylideneamino]benzamide
CID 6370113
N-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-4-methoxybenzamide
CID 9359355
N'-(4-methoxybenzoyl)-4-(trifluoromethyl)benzohydrazide
CID 2548088
tert-butyl 2-[(4-methoxybenzoyl)amino]acetate
CID 135045716
N-[[4-[4-chloro-3-(trifluoromethyl)anilino]-4-oxobutan-2-ylidene]amino]-4-methoxybenzamide
CID 5153354

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(Z)-(1,1,1-trifluoro-5,5-dimethyl-4-oxohexan-2-ylidene)amino]benzamide?
The IUPAC name of 4-methoxy-N-[(Z)-(1,1,1-trifluoro-5,5-dimethyl-4-oxohexan-2-ylidene)amino]benzamide (CID 6043596) is 4-methoxy-N-[(Z)-(1,1,1-trifluoro-5,5-dimethyl-4-oxohexan-2-ylidene)amino]benzamide.
What is the SMILES notation for 4-methoxy-N-[(Z)-(1,1,1-trifluoro-5,5-dimethyl-4-oxohexan-2-ylidene)amino]benzamide?
The canonical SMILES for 4-methoxy-N-[(Z)-(1,1,1-trifluoro-5,5-dimethyl-4-oxohexan-2-ylidene)amino]benzamide is COc1ccc(C(=O)N/N=C(/CC(=O)C(C)(C)C)C(F)(F)F)cc1.
What is the InChIKey of 4-methoxy-N-[(Z)-(1,1,1-trifluoro-5,5-dimethyl-4-oxohexan-2-ylidene)amino]benzamide?
The InChIKey is BCXSXCAMQBMMFU-NDENLUEZSA-N. The full InChI is InChI=1S/C16H19F3N2O3/c1-15(2,3)13(22)9-12(16(17,18)19)20-21-14(23)10-5-7-11(24-4)8-6-10/h5-8H,9H2,1-4H3,(H,21,23)/b20-12-.
What are the key properties of 4-methoxy-N-[(Z)-(1,1,1-trifluoro-5,5-dimethyl-4-oxohexan-2-ylidene)amino]benzamide?
4-methoxy-N-[(Z)-(1,1,1-trifluoro-5,5-dimethyl-4-oxohexan-2-ylidene)amino]benzamide has a molecular weight of 344.33 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(Z)-(1,1,1-trifluoro-5,5-dimethyl-4-oxohexan-2-ylidene)amino]benzamide is sourced from PubChem (CID 6043596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).