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

C12H11F4NO2 — CID 52944369

IUPAC2-fluoro-N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide
SMILESCCC(C=O)NC(=O)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C12H11F4NO2/c1-2-7(6-18)17-11(19)8-4-3-5-9(10(8)13)12(14,15)16/h3-7H,2H2,1H3,(H,17,19)
InChIKeyFPUNYMFGQYPAHF-UHFFFAOYSA-N
MW277.22 g/mol
LogP2.55
Rot. Bonds4

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

2-fluoro-N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide (PubChem CID 52944369) has the molecular formula C12H11F4NO2 and a molecular weight of 277.22 g/mol. Its IUPAC name is 2-fluoro-N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide
PubChem CID52944369
Molecular FormulaC12H11F4NO2
Molecular Weight277.22 g/mol
Exact Mass277.07
IUPAC Name2-fluoro-N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide
SMILESCCC(C=O)NC(=O)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C12H11F4NO2/c1-2-7(6-18)17-11(19)8-4-3-5-9(10(8)13)12(14,15)16/h3-7H,2H2,1H3,(H,17,19)
InChIKeyFPUNYMFGQYPAHF-UHFFFAOYSA-N
XLogP2.55
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.22
LogP ≤ 52.55
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-fluoro-N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide (CID 52944369) is 2-fluoro-N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide is CCC(C=O)NC(=O)c1cccc(C(F)(F)F)c1F.
What is the InChIKey of 2-fluoro-N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide?
The InChIKey is FPUNYMFGQYPAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4NO2/c1-2-7(6-18)17-11(19)8-4-3-5-9(10(8)13)12(14,15)16/h3-7H,2H2,1H3,(H,17,19).
What are the key properties of 2-fluoro-N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide?
2-fluoro-N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide has a molecular weight of 277.22 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 52944369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).