methyl 2-(2-fluoroanilino)-2-methyl-3-oxobutanoate

C12H14FNO3 — CID 162404712

IUPACmethyl 2-(2-fluoroanilino)-2-methyl-3-oxobutanoate
SMILESCOC(=O)C(C)(Nc1ccccc1F)C(C)=O
InChIInChI=1S/C12H14FNO3/c1-8(15)12(2,11(16)17-3)14-10-7-5-4-6-9(10)13/h4-7,14H,1-3H3
InChIKeyFYOVANVPZKYDKB-UHFFFAOYSA-N
MW239.25 g/mol
LogP1.76
Rot. Bonds4

About methyl 2-(2-fluoroanilino)-2-methyl-3-oxobutanoate

methyl 2-(2-fluoroanilino)-2-methyl-3-oxobutanoate (PubChem CID 162404712) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is methyl 2-(2-fluoroanilino)-2-methyl-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-(2-fluoroanilino)-2-methyl-3-oxobutanoate
PubChem CID162404712
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Namemethyl 2-(2-fluoroanilino)-2-methyl-3-oxobutanoate
SMILESCOC(=O)C(C)(Nc1ccccc1F)C(C)=O
InChIInChI=1S/C12H14FNO3/c1-8(15)12(2,11(16)17-3)14-10-7-5-4-6-9(10)13/h4-7,14H,1-3H3
InChIKeyFYOVANVPZKYDKB-UHFFFAOYSA-N
XLogP1.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-fluoroanilino)-2-methyl-3-oxobutanoate?
The IUPAC name of methyl 2-(2-fluoroanilino)-2-methyl-3-oxobutanoate (CID 162404712) is methyl 2-(2-fluoroanilino)-2-methyl-3-oxobutanoate.
What is the SMILES notation for methyl 2-(2-fluoroanilino)-2-methyl-3-oxobutanoate?
The canonical SMILES for methyl 2-(2-fluoroanilino)-2-methyl-3-oxobutanoate is COC(=O)C(C)(Nc1ccccc1F)C(C)=O.
What is the InChIKey of methyl 2-(2-fluoroanilino)-2-methyl-3-oxobutanoate?
The InChIKey is FYOVANVPZKYDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3/c1-8(15)12(2,11(16)17-3)14-10-7-5-4-6-9(10)13/h4-7,14H,1-3H3.
What are the key properties of methyl 2-(2-fluoroanilino)-2-methyl-3-oxobutanoate?
methyl 2-(2-fluoroanilino)-2-methyl-3-oxobutanoate has a molecular weight of 239.25 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-fluoroanilino)-2-methyl-3-oxobutanoate is sourced from PubChem (CID 162404712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).