methyl 4-(4-amino-3-fluorophenyl)-4-oxobutanoate

C11H12FNO3 — CID 20536405

IUPACmethyl 4-(4-amino-3-fluorophenyl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C11H12FNO3/c1-16-11(15)5-4-10(14)7-2-3-9(13)8(12)6-7/h2-3,6H,4-5,13H2,1H3
InChIKeyTYUJNPJFGFTADA-UHFFFAOYSA-N
MW225.22 g/mol
LogP1.54
Rot. Bonds4

About methyl 4-(4-amino-3-fluorophenyl)-4-oxobutanoate

methyl 4-(4-amino-3-fluorophenyl)-4-oxobutanoate (PubChem CID 20536405) has the molecular formula C11H12FNO3 and a molecular weight of 225.22 g/mol. Its IUPAC name is methyl 4-(4-amino-3-fluorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(4-amino-3-fluorophenyl)-4-oxobutanoate
PubChem CID20536405
Molecular FormulaC11H12FNO3
Molecular Weight225.22 g/mol
Exact Mass225.08
IUPAC Namemethyl 4-(4-amino-3-fluorophenyl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C11H12FNO3/c1-16-11(15)5-4-10(14)7-2-3-9(13)8(12)6-7/h2-3,6H,4-5,13H2,1H3
InChIKeyTYUJNPJFGFTADA-UHFFFAOYSA-N
XLogP1.54
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-amino-3-fluorophenyl)-4-oxobutanoate?
The IUPAC name of methyl 4-(4-amino-3-fluorophenyl)-4-oxobutanoate (CID 20536405) is methyl 4-(4-amino-3-fluorophenyl)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(4-amino-3-fluorophenyl)-4-oxobutanoate?
The canonical SMILES for methyl 4-(4-amino-3-fluorophenyl)-4-oxobutanoate is COC(=O)CCC(=O)c1ccc(N)c(F)c1.
What is the InChIKey of methyl 4-(4-amino-3-fluorophenyl)-4-oxobutanoate?
The InChIKey is TYUJNPJFGFTADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO3/c1-16-11(15)5-4-10(14)7-2-3-9(13)8(12)6-7/h2-3,6H,4-5,13H2,1H3.
What are the key properties of methyl 4-(4-amino-3-fluorophenyl)-4-oxobutanoate?
methyl 4-(4-amino-3-fluorophenyl)-4-oxobutanoate has a molecular weight of 225.22 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-amino-3-fluorophenyl)-4-oxobutanoate is sourced from PubChem (CID 20536405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).