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

C13H14F3NO3 — CID 52947479

IUPAC2-methoxy-N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide
SMILESCCC(C=O)NC(=O)c1cccc(C(F)(F)F)c1OC
InChIInChI=1S/C13H14F3NO3/c1-3-8(7-18)17-12(19)9-5-4-6-10(11(9)20-2)13(14,15)16/h4-8H,3H2,1-2H3,(H,17,19)
InChIKeyGROWZECLDZZZNW-UHFFFAOYSA-N
MW289.25 g/mol
LogP2.42
Rot. Bonds5

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

2-methoxy-N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide (PubChem CID 52947479) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is 2-methoxy-N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-methoxy-N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide
PubChem CID52947479
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Name2-methoxy-N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide
SMILESCCC(C=O)NC(=O)c1cccc(C(F)(F)F)c1OC
InChIInChI=1S/C13H14F3NO3/c1-3-8(7-18)17-12(19)9-5-4-6-10(11(9)20-2)13(14,15)16/h4-8H,3H2,1-2H3,(H,17,19)
InChIKeyGROWZECLDZZZNW-UHFFFAOYSA-N
XLogP2.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methoxy-N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide?
The IUPAC name of 2-methoxy-N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide (CID 52947479) is 2-methoxy-N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-methoxy-N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for 2-methoxy-N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide is CCC(C=O)NC(=O)c1cccc(C(F)(F)F)c1OC.
What is the InChIKey of 2-methoxy-N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide?
The InChIKey is GROWZECLDZZZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3/c1-3-8(7-18)17-12(19)9-5-4-6-10(11(9)20-2)13(14,15)16/h4-8H,3H2,1-2H3,(H,17,19).
What are the key properties of 2-methoxy-N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide?
2-methoxy-N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide has a molecular weight of 289.25 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 52947479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).