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

C15H17F3N2O2 — CID 4647274

IUPACN-[(1,1,1-trifluoro-5,5-dimethyl-4-oxohexan-2-ylidene)amino]benzamide
SMILESCC(C)(C)C(=O)CC(=NNC(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C15H17F3N2O2/c1-14(2,3)12(21)9-11(15(16,17)18)19-20-13(22)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,20,22)
InChIKeyZLJZIHMYMKVGRY-UHFFFAOYSA-N
MW314.31 g/mol
LogP3.34
Rot. Bonds4

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

N-[(1,1,1-trifluoro-5,5-dimethyl-4-oxohexan-2-ylidene)amino]benzamide (PubChem CID 4647274) has the molecular formula C15H17F3N2O2 and a molecular weight of 314.31 g/mol. Its IUPAC name is N-[(1,1,1-trifluoro-5,5-dimethyl-4-oxohexan-2-ylidene)amino]benzamide.

Molecular Properties

Compound NameN-[(1,1,1-trifluoro-5,5-dimethyl-4-oxohexan-2-ylidene)amino]benzamide
PubChem CID4647274
Molecular FormulaC15H17F3N2O2
Molecular Weight314.31 g/mol
Exact Mass314.12
IUPAC NameN-[(1,1,1-trifluoro-5,5-dimethyl-4-oxohexan-2-ylidene)amino]benzamide
SMILESCC(C)(C)C(=O)CC(=NNC(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C15H17F3N2O2/c1-14(2,3)12(21)9-11(15(16,17)18)19-20-13(22)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,20,22)
InChIKeyZLJZIHMYMKVGRY-UHFFFAOYSA-N
XLogP3.34
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 53.34
H-Bond Donors ≤ 51
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-methoxy-N-[(Z)-(1,1,1-trifluoro-5,5-dimethyl-4-oxohexan-2-ylidene)amino]benzamide
CID 6043596
N-[(2,2,2-trifluoro-1-phenylethylidene)amino]benzamide
CID 129248931
N-[(E)-(1-bromo-1,1-difluoropropan-2-ylidene)amino]benzamide
CID 167523986
N-(pentan-3-ylideneamino)benzamide
CID 4611553
N-[(Z)-[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide
CID 5369499
N-[(E)-1-chloropropan-2-ylideneamino]benzamide
CID 5380278
N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
CID 5412073
N-[(E)-(1-amino-2-methoxyethylidene)amino]benzamide
CID 91616878
N-[(4-amino-4-oxobutan-2-ylidene)amino]benzamide
CID 3434794
N-(diaminomethylideneamino)benzamide;hydrochloride
CID 156587607
N-(1,3-diphenylpropan-2-ylideneamino)benzamide
CID 5109505
2-benzamido-3,3,3-trifluoro-2-methylpropanoic acid
CID 79795990

Frequently Asked Questions

What is the IUPAC name of N-[(1,1,1-trifluoro-5,5-dimethyl-4-oxohexan-2-ylidene)amino]benzamide?
The IUPAC name of N-[(1,1,1-trifluoro-5,5-dimethyl-4-oxohexan-2-ylidene)amino]benzamide (CID 4647274) is N-[(1,1,1-trifluoro-5,5-dimethyl-4-oxohexan-2-ylidene)amino]benzamide.
What is the SMILES notation for N-[(1,1,1-trifluoro-5,5-dimethyl-4-oxohexan-2-ylidene)amino]benzamide?
The canonical SMILES for N-[(1,1,1-trifluoro-5,5-dimethyl-4-oxohexan-2-ylidene)amino]benzamide is CC(C)(C)C(=O)CC(=NNC(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of N-[(1,1,1-trifluoro-5,5-dimethyl-4-oxohexan-2-ylidene)amino]benzamide?
The InChIKey is ZLJZIHMYMKVGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O2/c1-14(2,3)12(21)9-11(15(16,17)18)19-20-13(22)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,20,22).
What are the key properties of N-[(1,1,1-trifluoro-5,5-dimethyl-4-oxohexan-2-ylidene)amino]benzamide?
N-[(1,1,1-trifluoro-5,5-dimethyl-4-oxohexan-2-ylidene)amino]benzamide has a molecular weight of 314.31 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1,1-trifluoro-5,5-dimethyl-4-oxohexan-2-ylidene)amino]benzamide is sourced from PubChem (CID 4647274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).