butyl 2-(2-fluoroanilino)-2-oxoacetate

C12H14FNO3 — CID 6423021

IUPACbutyl 2-(2-fluoroanilino)-2-oxoacetate
SMILESCCCCOC(=O)C(=O)Nc1ccccc1F
InChIInChI=1S/C12H14FNO3/c1-2-3-8-17-12(16)11(15)14-10-7-5-4-6-9(10)13/h4-7H,2-3,8H2,1H3,(H,14,15)
InChIKeyAVEHGXWANGKHKK-UHFFFAOYSA-N
MW239.25 g/mol
LogP2.11
Rot. Bonds4

About butyl 2-(2-fluoroanilino)-2-oxoacetate

butyl 2-(2-fluoroanilino)-2-oxoacetate (PubChem CID 6423021) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is butyl 2-(2-fluoroanilino)-2-oxoacetate.

Molecular Properties

Compound Namebutyl 2-(2-fluoroanilino)-2-oxoacetate
PubChem CID6423021
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Namebutyl 2-(2-fluoroanilino)-2-oxoacetate
SMILESCCCCOC(=O)C(=O)Nc1ccccc1F
InChIInChI=1S/C12H14FNO3/c1-2-3-8-17-12(16)11(15)14-10-7-5-4-6-9(10)13/h4-7H,2-3,8H2,1H3,(H,14,15)
InChIKeyAVEHGXWANGKHKK-UHFFFAOYSA-N
XLogP2.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

octadecyl 2-(2-fluoroanilino)-2-oxoacetate
CID 6422180
4-methylpentyl 2-(2-fluoroanilino)-2-oxoacetate
CID 6420450
decyl 2-(2-ethylanilino)-2-oxoacetate
CID 6423339
heptyl 2-(2-chloroanilino)-2-oxoacetate
CID 6420862
butyl 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate
CID 33395881
N-(2-fluorophenyl)hexanamide
CID 3481165
nonyl 3-[(2-fluorophenyl)carbamoyl]benzoate
CID 91740457
N-(2-fluorophenyl)butanamide
CID 849021
N'-[(2-butoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide
CID 5126962
2-amino-N-(2-fluorophenyl)-3-methylpentanamide
CID 24698442
2-(butylcarbamoylamino)-N-(2-fluorophenyl)acetamide
CID 3386370
butyl 2-(3-chloroanilino)-2-oxoacetate
CID 6424255

Frequently Asked Questions

What is the IUPAC name of butyl 2-(2-fluoroanilino)-2-oxoacetate?
The IUPAC name of butyl 2-(2-fluoroanilino)-2-oxoacetate (CID 6423021) is butyl 2-(2-fluoroanilino)-2-oxoacetate.
What is the SMILES notation for butyl 2-(2-fluoroanilino)-2-oxoacetate?
The canonical SMILES for butyl 2-(2-fluoroanilino)-2-oxoacetate is CCCCOC(=O)C(=O)Nc1ccccc1F.
What is the InChIKey of butyl 2-(2-fluoroanilino)-2-oxoacetate?
The InChIKey is AVEHGXWANGKHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3/c1-2-3-8-17-12(16)11(15)14-10-7-5-4-6-9(10)13/h4-7H,2-3,8H2,1H3,(H,14,15).
What are the key properties of butyl 2-(2-fluoroanilino)-2-oxoacetate?
butyl 2-(2-fluoroanilino)-2-oxoacetate has a molecular weight of 239.25 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(2-fluoroanilino)-2-oxoacetate is sourced from PubChem (CID 6423021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).