N-butyl-2-(4-fluoro-3-methylphenyl)-2-oxoacetamide

C13H16FNO2 — CID 94263669

IUPACN-butyl-2-(4-fluoro-3-methylphenyl)-2-oxoacetamide
SMILESCCCCNC(=O)C(=O)c1ccc(F)c(C)c1
InChIInChI=1S/C13H16FNO2/c1-3-4-7-15-13(17)12(16)10-5-6-11(14)9(2)8-10/h5-6,8H,3-4,7H2,1-2H3,(H,15,17)
InChIKeyNCDCPPXGFPJEOF-UHFFFAOYSA-N
MW237.27 g/mol
LogP2.23
Rot. Bonds5

About N-butyl-2-(4-fluoro-3-methylphenyl)-2-oxoacetamide

N-butyl-2-(4-fluoro-3-methylphenyl)-2-oxoacetamide (PubChem CID 94263669) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is N-butyl-2-(4-fluoro-3-methylphenyl)-2-oxoacetamide.

Molecular Properties

Compound NameN-butyl-2-(4-fluoro-3-methylphenyl)-2-oxoacetamide
PubChem CID94263669
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC NameN-butyl-2-(4-fluoro-3-methylphenyl)-2-oxoacetamide
SMILESCCCCNC(=O)C(=O)c1ccc(F)c(C)c1
InChIInChI=1S/C13H16FNO2/c1-3-4-7-15-13(17)12(16)10-5-6-11(14)9(2)8-10/h5-6,8H,3-4,7H2,1-2H3,(H,15,17)
InChIKeyNCDCPPXGFPJEOF-UHFFFAOYSA-N
XLogP2.23
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-(4-fluoro-3-methylphenyl)-2-oxoacetamide
CID 82113156
1-(4-fluoro-3-methylphenyl)pentan-1-one
CID 62619864
2-(4-fluoro-3-methylphenyl)-N-methyl-2-oxoacetamide
CID 82112119
N-(3-aminopropyl)-4-fluoro-3-methylbenzamide
CID 63208781
(E)-3-(4-fluoro-3-methylphenyl)hept-2-enoic acid
CID 82049175
3-(butylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid
CID 82322733
1-(4-fluoro-3-methylphenyl)octan-1-one
CID 55186778
4-fluoro-N-(5-hydroxypentyl)-3-methylbenzamide
CID 107317159
N-(4-chlorobutyl)-4-fluoro-3-methylbenzamide
CID 106845201
butyl 4-fluoro-3-methylbenzoate
CID 63297434
3-bromo-1-(4-fluoro-3-methylphenyl)propane-1,2-dione
CID 82132574
4-fluoro-3-methyl-N,N-dipropylbenzamide
CID 63212171

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(4-fluoro-3-methylphenyl)-2-oxoacetamide?
The IUPAC name of N-butyl-2-(4-fluoro-3-methylphenyl)-2-oxoacetamide (CID 94263669) is N-butyl-2-(4-fluoro-3-methylphenyl)-2-oxoacetamide.
What is the SMILES notation for N-butyl-2-(4-fluoro-3-methylphenyl)-2-oxoacetamide?
The canonical SMILES for N-butyl-2-(4-fluoro-3-methylphenyl)-2-oxoacetamide is CCCCNC(=O)C(=O)c1ccc(F)c(C)c1.
What is the InChIKey of N-butyl-2-(4-fluoro-3-methylphenyl)-2-oxoacetamide?
The InChIKey is NCDCPPXGFPJEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-3-4-7-15-13(17)12(16)10-5-6-11(14)9(2)8-10/h5-6,8H,3-4,7H2,1-2H3,(H,15,17).
What are the key properties of N-butyl-2-(4-fluoro-3-methylphenyl)-2-oxoacetamide?
N-butyl-2-(4-fluoro-3-methylphenyl)-2-oxoacetamide has a molecular weight of 237.27 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(4-fluoro-3-methylphenyl)-2-oxoacetamide is sourced from PubChem (CID 94263669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).