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

C18H16F3N3O2 — CID 5369499

IUPACN-[(Z)-[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide
SMILESC/C(CC(=O)Nc1ccccc1C(F)(F)F)=N/NC(=O)c1ccccc1
InChIInChI=1S/C18H16F3N3O2/c1-12(23-24-17(26)13-7-3-2-4-8-13)11-16(25)22-15-10-6-5-9-14(15)18(19,20)21/h2-10H,11H2,1H3,(H,22,25)(H,24,26)/b23-12-
InChIKeyCNVPSGBXKXNXPF-FMCGGJTJSA-N
MW363.34 g/mol
LogP3.84
Rot. Bonds5

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

N-[(Z)-[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide (PubChem CID 5369499) has the molecular formula C18H16F3N3O2 and a molecular weight of 363.34 g/mol. Its IUPAC name is N-[(Z)-[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide.

Molecular Properties

Compound NameN-[(Z)-[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide
PubChem CID5369499
Molecular FormulaC18H16F3N3O2
Molecular Weight363.34 g/mol
Exact Mass363.12
IUPAC NameN-[(Z)-[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide
SMILESC/C(CC(=O)Nc1ccccc1C(F)(F)F)=N/NC(=O)c1ccccc1
InChIInChI=1S/C18H16F3N3O2/c1-12(23-24-17(26)13-7-3-2-4-8-13)11-16(25)22-15-10-6-5-9-14(15)18(19,20)21/h2-10H,11H2,1H3,(H,22,25)(H,24,26)/b23-12-
InChIKeyCNVPSGBXKXNXPF-FMCGGJTJSA-N
XLogP3.84
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 53.84
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

4-tert-butyl-N-[[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide
CID 4680333
3,4-dihydroxy-N-[(E)-[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide
CID 17384509
2,4-dihydroxy-N-[[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide
CID 3948634
3-bromo-N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 3916438
N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-4-methoxybenzamide
CID 585009
N-(4-acetamidophenyl)-N'-[2-(trifluoromethyl)phenyl]propanediamide
CID 108956034
N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 3410064
4-benzoyl-N-[2-(trifluoromethyl)phenyl]benzamide
CID 610570
N-[(4-amino-4-oxobutan-2-ylidene)amino]benzamide
CID 3434794
N-[[4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutan-2-ylidene]amino]pyridine-3-carboxamide
CID 5160563
3-amino-3-hydroxyimino-N-[2-(trifluoromethyl)phenyl]propanamide
CID 57365498
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] benzoate
CID 2517299

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide?
The IUPAC name of N-[(Z)-[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide (CID 5369499) is N-[(Z)-[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide.
What is the SMILES notation for N-[(Z)-[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide?
The canonical SMILES for N-[(Z)-[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide is C/C(CC(=O)Nc1ccccc1C(F)(F)F)=N/NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide?
The InChIKey is CNVPSGBXKXNXPF-FMCGGJTJSA-N. The full InChI is InChI=1S/C18H16F3N3O2/c1-12(23-24-17(26)13-7-3-2-4-8-13)11-16(25)22-15-10-6-5-9-14(15)18(19,20)21/h2-10H,11H2,1H3,(H,22,25)(H,24,26)/b23-12-.
What are the key properties of N-[(Z)-[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide?
N-[(Z)-[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide has a molecular weight of 363.34 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide is sourced from PubChem (CID 5369499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).