2-methyl-N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide

C13H14F3NO2 — CID 52941968

IUPAC2-methyl-N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide
SMILESCCC(C=O)NC(=O)c1cccc(C(F)(F)F)c1C
InChIInChI=1S/C13H14F3NO2/c1-3-9(7-18)17-12(19)10-5-4-6-11(8(10)2)13(14,15)16/h4-7,9H,3H2,1-2H3,(H,17,19)
InChIKeyPUBQNUADXDRDMZ-UHFFFAOYSA-N
MW273.25 g/mol
LogP2.72
Rot. Bonds4

About 2-methyl-N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide

2-methyl-N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide (PubChem CID 52941968) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is 2-methyl-N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-methyl-N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide
PubChem CID52941968
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Name2-methyl-N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide
SMILESCCC(C=O)NC(=O)c1cccc(C(F)(F)F)c1C
InChIInChI=1S/C13H14F3NO2/c1-3-9(7-18)17-12(19)10-5-4-6-11(8(10)2)13(14,15)16/h4-7,9H,3H2,1-2H3,(H,17,19)
InChIKeyPUBQNUADXDRDMZ-UHFFFAOYSA-N
XLogP2.72
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide?
The IUPAC name of 2-methyl-N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide (CID 52941968) is 2-methyl-N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-methyl-N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for 2-methyl-N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide is CCC(C=O)NC(=O)c1cccc(C(F)(F)F)c1C.
What is the InChIKey of 2-methyl-N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide?
The InChIKey is PUBQNUADXDRDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2/c1-3-9(7-18)17-12(19)10-5-4-6-11(8(10)2)13(14,15)16/h4-7,9H,3H2,1-2H3,(H,17,19).
What are the key properties of 2-methyl-N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide?
2-methyl-N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide has a molecular weight of 273.25 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 52941968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).