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

C12H12F3NO2 — CID 52945617

IUPACN-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide
SMILESCCC(C=O)NC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3NO2/c1-2-10(7-17)16-11(18)8-4-3-5-9(6-8)12(13,14)15/h3-7,10H,2H2,1H3,(H,16,18)
InChIKeyBXZCQIXITWILKZ-UHFFFAOYSA-N
MW259.23 g/mol
LogP2.41
Rot. Bonds4

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

N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide (PubChem CID 52945617) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide
PubChem CID52945617
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC NameN-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide
SMILESCCC(C=O)NC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3NO2/c1-2-10(7-17)16-11(18)8-4-3-5-9(6-8)12(13,14)15/h3-7,10H,2H2,1H3,(H,16,18)
InChIKeyBXZCQIXITWILKZ-UHFFFAOYSA-N
XLogP2.41
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 52.41
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 N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide (CID 52945617) is N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide is CCC(C=O)NC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide?
The InChIKey is BXZCQIXITWILKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2/c1-2-10(7-17)16-11(18)8-4-3-5-9(6-8)12(13,14)15/h3-7,10H,2H2,1H3,(H,16,18).
What are the key properties of N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide?
N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide has a molecular weight of 259.23 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 52945617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).