N-(5,5-dimethyl-3-oxocyclohexen-1-yl)-4-(trifluoromethyl)benzamide

C16H16F3NO2 — CID 134387048

IUPACN-(5,5-dimethyl-3-oxocyclohexen-1-yl)-4-(trifluoromethyl)benzamide
SMILESCC1(C)CC(=O)C=C(NC(=O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C16H16F3NO2/c1-15(2)8-12(7-13(21)9-15)20-14(22)10-3-5-11(6-4-10)16(17,18)19/h3-7H,8-9H2,1-2H3,(H,20,22)
InChIKeyYBJGRWJTVMEACN-UHFFFAOYSA-N
MW311.30 g/mol
LogP3.71
Rot. Bonds2

About N-(5,5-dimethyl-3-oxocyclohexen-1-yl)-4-(trifluoromethyl)benzamide

N-(5,5-dimethyl-3-oxocyclohexen-1-yl)-4-(trifluoromethyl)benzamide (PubChem CID 134387048) has the molecular formula C16H16F3NO2 and a molecular weight of 311.30 g/mol. Its IUPAC name is N-(5,5-dimethyl-3-oxocyclohexen-1-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(5,5-dimethyl-3-oxocyclohexen-1-yl)-4-(trifluoromethyl)benzamide
PubChem CID134387048
Molecular FormulaC16H16F3NO2
Molecular Weight311.30 g/mol
Exact Mass311.11
IUPAC NameN-(5,5-dimethyl-3-oxocyclohexen-1-yl)-4-(trifluoromethyl)benzamide
SMILESCC1(C)CC(=O)C=C(NC(=O)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C16H16F3NO2/c1-15(2)8-12(7-13(21)9-15)20-14(22)10-3-5-11(6-4-10)16(17,18)19/h3-7H,8-9H2,1-2H3,(H,20,22)
InChIKeyYBJGRWJTVMEACN-UHFFFAOYSA-N
XLogP3.71
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-4-nitrobenzohydrazide
CID 4013981
N-(4-methylphenyl)-4-(trifluoromethyl)benzamide
CID 599447
N-[1-[2-(5,5-dimethyl-3-oxocyclohexen-1-yl)hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 3386613
dimethyl 5-[[4-(trifluoromethyl)benzoyl]amino]benzene-1,3-dicarboxylate
CID 4810797
N-[3-oxo-5-(trifluoromethyl)cyclohexen-1-yl]-4-(trifluoromethylsulfanyl)benzamide
CID 177273613
N-(3,5-dibromo-4-hydroxyphenyl)-4-(trifluoromethyl)benzamide
CID 25222880
ethyl 4-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]benzoate
CID 3308365
1-[[4-(trifluoromethyl)benzoyl]amino]cyclopropane-1-carboxylic acid
CID 65451385
N'-tert-butyl-4-(trifluoromethyl)benzohydrazide
CID 141237629
N-(2,5-dimethylphenyl)-4-(trifluoromethyl)benzamide
CID 4801581
2,2-dimethyl-6-[4-(trifluoromethyl)phenyl]-3H-pyran-4-one
CID 44820116
N-(6-fluoro-3-pyridinyl)-4-(trifluoromethyl)benzamide
CID 103789776

Frequently Asked Questions

What is the IUPAC name of N-(5,5-dimethyl-3-oxocyclohexen-1-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-(5,5-dimethyl-3-oxocyclohexen-1-yl)-4-(trifluoromethyl)benzamide (CID 134387048) is N-(5,5-dimethyl-3-oxocyclohexen-1-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(5,5-dimethyl-3-oxocyclohexen-1-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-(5,5-dimethyl-3-oxocyclohexen-1-yl)-4-(trifluoromethyl)benzamide is CC1(C)CC(=O)C=C(NC(=O)c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of N-(5,5-dimethyl-3-oxocyclohexen-1-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is YBJGRWJTVMEACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO2/c1-15(2)8-12(7-13(21)9-15)20-14(22)10-3-5-11(6-4-10)16(17,18)19/h3-7H,8-9H2,1-2H3,(H,20,22).
What are the key properties of N-(5,5-dimethyl-3-oxocyclohexen-1-yl)-4-(trifluoromethyl)benzamide?
N-(5,5-dimethyl-3-oxocyclohexen-1-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 311.30 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,5-dimethyl-3-oxocyclohexen-1-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 134387048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).