methyl 4-[2-(4-amino-3-fluorophenyl)phenyl]-2,2-dimethyl-4-oxobutanoate

C19H20FNO3 — CID 68964546

IUPACmethyl 4-[2-(4-amino-3-fluorophenyl)phenyl]-2,2-dimethyl-4-oxobutanoate
SMILESCOC(=O)C(C)(C)CC(=O)c1ccccc1-c1ccc(N)c(F)c1
InChIInChI=1S/C19H20FNO3/c1-19(2,18(23)24-3)11-17(22)14-7-5-4-6-13(14)12-8-9-16(21)15(20)10-12/h4-10H,11,21H2,1-3H3
InChIKeyBEFMJTWTJTVFDQ-UHFFFAOYSA-N
MW329.37 g/mol
LogP3.85
Rot. Bonds5

About methyl 4-[2-(4-amino-3-fluorophenyl)phenyl]-2,2-dimethyl-4-oxobutanoate

methyl 4-[2-(4-amino-3-fluorophenyl)phenyl]-2,2-dimethyl-4-oxobutanoate (PubChem CID 68964546) has the molecular formula C19H20FNO3 and a molecular weight of 329.37 g/mol. Its IUPAC name is methyl 4-[2-(4-amino-3-fluorophenyl)phenyl]-2,2-dimethyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[2-(4-amino-3-fluorophenyl)phenyl]-2,2-dimethyl-4-oxobutanoate
PubChem CID68964546
Molecular FormulaC19H20FNO3
Molecular Weight329.37 g/mol
Exact Mass329.14
IUPAC Namemethyl 4-[2-(4-amino-3-fluorophenyl)phenyl]-2,2-dimethyl-4-oxobutanoate
SMILESCOC(=O)C(C)(C)CC(=O)c1ccccc1-c1ccc(N)c(F)c1
InChIInChI=1S/C19H20FNO3/c1-19(2,18(23)24-3)11-17(22)14-7-5-4-6-13(14)12-8-9-16(21)15(20)10-12/h4-10H,11,21H2,1-3H3
InChIKeyBEFMJTWTJTVFDQ-UHFFFAOYSA-N
XLogP3.85
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 53.85
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-[2-(4-amino-3-fluorophenyl)phenyl]-2,2-dimethyl-4-oxobutanoate?
The IUPAC name of methyl 4-[2-(4-amino-3-fluorophenyl)phenyl]-2,2-dimethyl-4-oxobutanoate (CID 68964546) is methyl 4-[2-(4-amino-3-fluorophenyl)phenyl]-2,2-dimethyl-4-oxobutanoate.
What is the SMILES notation for methyl 4-[2-(4-amino-3-fluorophenyl)phenyl]-2,2-dimethyl-4-oxobutanoate?
The canonical SMILES for methyl 4-[2-(4-amino-3-fluorophenyl)phenyl]-2,2-dimethyl-4-oxobutanoate is COC(=O)C(C)(C)CC(=O)c1ccccc1-c1ccc(N)c(F)c1.
What is the InChIKey of methyl 4-[2-(4-amino-3-fluorophenyl)phenyl]-2,2-dimethyl-4-oxobutanoate?
The InChIKey is BEFMJTWTJTVFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO3/c1-19(2,18(23)24-3)11-17(22)14-7-5-4-6-13(14)12-8-9-16(21)15(20)10-12/h4-10H,11,21H2,1-3H3.
What are the key properties of methyl 4-[2-(4-amino-3-fluorophenyl)phenyl]-2,2-dimethyl-4-oxobutanoate?
methyl 4-[2-(4-amino-3-fluorophenyl)phenyl]-2,2-dimethyl-4-oxobutanoate has a molecular weight of 329.37 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-amino-3-fluorophenyl)phenyl]-2,2-dimethyl-4-oxobutanoate is sourced from PubChem (CID 68964546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).