N-(3,3-dimethyl-2-oxobutyl)-2,3,4,5,6-pentafluorobenzamide

C13H12F5NO2 — CID 64991463

IUPACN-(3,3-dimethyl-2-oxobutyl)-2,3,4,5,6-pentafluorobenzamide
SMILESCC(C)(C)C(=O)CNC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H12F5NO2/c1-13(2,3)5(20)4-19-12(21)6-7(14)9(16)11(18)10(17)8(6)15/h4H2,1-3H3,(H,19,21)
InChIKeyUSROEVNXRLQLTR-UHFFFAOYSA-N
MW309.23 g/mol
LogP2.73
Rot. Bonds3

About N-(3,3-dimethyl-2-oxobutyl)-2,3,4,5,6-pentafluorobenzamide

N-(3,3-dimethyl-2-oxobutyl)-2,3,4,5,6-pentafluorobenzamide (PubChem CID 64991463) has the molecular formula C13H12F5NO2 and a molecular weight of 309.23 g/mol. Its IUPAC name is N-(3,3-dimethyl-2-oxobutyl)-2,3,4,5,6-pentafluorobenzamide.

Molecular Properties

Compound NameN-(3,3-dimethyl-2-oxobutyl)-2,3,4,5,6-pentafluorobenzamide
PubChem CID64991463
Molecular FormulaC13H12F5NO2
Molecular Weight309.23 g/mol
Exact Mass309.08
IUPAC NameN-(3,3-dimethyl-2-oxobutyl)-2,3,4,5,6-pentafluorobenzamide
SMILESCC(C)(C)C(=O)CNC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H12F5NO2/c1-13(2,3)5(20)4-19-12(21)6-7(14)9(16)11(18)10(17)8(6)15/h4H2,1-3H3,(H,19,21)
InChIKeyUSROEVNXRLQLTR-UHFFFAOYSA-N
XLogP2.73
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.23
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze N-(3,3-dimethyl-2-oxobutyl)-2,3,4,5,6-pentafluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3,3-dimethyl-2-oxobutyl)-2-fluoro-6-hydroxybenzamide
CID 104920518
N-(3,3-dimethyl-2-oxobutyl)-3-fluorobenzamide
CID 64991573
N-(3,3-dimethyl-2-oxobutyl)-4-fluoro-3-methylbenzamide
CID 64991928
2,3,4,5,6-pentafluoro-N-prop-2-ynylbenzamide
CID 60697788
N-(2-ethyl-2-hydroxybutyl)-2,3,4,5,6-pentafluorobenzamide
CID 65113934
2,3,4,5,6-pentafluoro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzamide
CID 106244759
N-(3,3-dimethyl-2-oxobutyl)pyridine-4-carboxamide
CID 856904
2-chloro-N-(3,3-dimethyl-2-oxobutyl)benzamide
CID 64991561
2,3,4,5,6-pentafluoro-N-[[4-[[(2,3,4,5,6-pentafluorobenzoyl)amino]methyl]phenyl]methyl]benzamide
CID 4597287
N-(3,3-dimethyl-2-oxobutyl)but-2-ynamide
CID 130709523
4-bromo-N-(3,3-dimethyl-2-oxobutyl)-3-methylbenzamide
CID 112706643
N-(3,3-dimethyl-2-oxobutyl)-1H-pyrazole-4-carboxamide
CID 64991887

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethyl-2-oxobutyl)-2,3,4,5,6-pentafluorobenzamide?
The IUPAC name of N-(3,3-dimethyl-2-oxobutyl)-2,3,4,5,6-pentafluorobenzamide (CID 64991463) is N-(3,3-dimethyl-2-oxobutyl)-2,3,4,5,6-pentafluorobenzamide.
What is the SMILES notation for N-(3,3-dimethyl-2-oxobutyl)-2,3,4,5,6-pentafluorobenzamide?
The canonical SMILES for N-(3,3-dimethyl-2-oxobutyl)-2,3,4,5,6-pentafluorobenzamide is CC(C)(C)C(=O)CNC(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of N-(3,3-dimethyl-2-oxobutyl)-2,3,4,5,6-pentafluorobenzamide?
The InChIKey is USROEVNXRLQLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F5NO2/c1-13(2,3)5(20)4-19-12(21)6-7(14)9(16)11(18)10(17)8(6)15/h4H2,1-3H3,(H,19,21).
What are the key properties of N-(3,3-dimethyl-2-oxobutyl)-2,3,4,5,6-pentafluorobenzamide?
N-(3,3-dimethyl-2-oxobutyl)-2,3,4,5,6-pentafluorobenzamide has a molecular weight of 309.23 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethyl-2-oxobutyl)-2,3,4,5,6-pentafluorobenzamide is sourced from PubChem (CID 64991463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).