4-[4-(4-amino-3-fluorophenyl)phenyl]-2,2,3-trimethyl-4-oxobutanoic acid

C19H20FNO3 — CID 69275749

IUPAC4-[4-(4-amino-3-fluorophenyl)phenyl]-2,2,3-trimethyl-4-oxobutanoic acid
SMILESCC(C(=O)c1ccc(-c2ccc(N)c(F)c2)cc1)C(C)(C)C(=O)O
InChIInChI=1S/C19H20FNO3/c1-11(19(2,3)18(23)24)17(22)13-6-4-12(5-7-13)14-8-9-16(21)15(20)10-14/h4-11H,21H2,1-3H3,(H,23,24)
InChIKeyQDXAZKWDYVEEID-UHFFFAOYSA-N
MW329.37 g/mol
LogP4.00
Rot. Bonds5

About 4-[4-(4-amino-3-fluorophenyl)phenyl]-2,2,3-trimethyl-4-oxobutanoic acid

4-[4-(4-amino-3-fluorophenyl)phenyl]-2,2,3-trimethyl-4-oxobutanoic acid (PubChem CID 69275749) has the molecular formula C19H20FNO3 and a molecular weight of 329.37 g/mol. Its IUPAC name is 4-[4-(4-amino-3-fluorophenyl)phenyl]-2,2,3-trimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(4-amino-3-fluorophenyl)phenyl]-2,2,3-trimethyl-4-oxobutanoic acid
PubChem CID69275749
Molecular FormulaC19H20FNO3
Molecular Weight329.37 g/mol
Exact Mass329.14
IUPAC Name4-[4-(4-amino-3-fluorophenyl)phenyl]-2,2,3-trimethyl-4-oxobutanoic acid
SMILESCC(C(=O)c1ccc(-c2ccc(N)c(F)c2)cc1)C(C)(C)C(=O)O
InChIInChI=1S/C19H20FNO3/c1-11(19(2,3)18(23)24)17(22)13-6-4-12(5-7-13)14-8-9-16(21)15(20)10-14/h4-11H,21H2,1-3H3,(H,23,24)
InChIKeyQDXAZKWDYVEEID-UHFFFAOYSA-N
XLogP4.00
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-amino-3-fluorophenyl)phenyl]-2,2,3-trimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[4-(4-amino-3-fluorophenyl)phenyl]-2,2,3-trimethyl-4-oxobutanoic acid (CID 69275749) is 4-[4-(4-amino-3-fluorophenyl)phenyl]-2,2,3-trimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(4-amino-3-fluorophenyl)phenyl]-2,2,3-trimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(4-amino-3-fluorophenyl)phenyl]-2,2,3-trimethyl-4-oxobutanoic acid is CC(C(=O)c1ccc(-c2ccc(N)c(F)c2)cc1)C(C)(C)C(=O)O.
What is the InChIKey of 4-[4-(4-amino-3-fluorophenyl)phenyl]-2,2,3-trimethyl-4-oxobutanoic acid?
The InChIKey is QDXAZKWDYVEEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO3/c1-11(19(2,3)18(23)24)17(22)13-6-4-12(5-7-13)14-8-9-16(21)15(20)10-14/h4-11H,21H2,1-3H3,(H,23,24).
What are the key properties of 4-[4-(4-amino-3-fluorophenyl)phenyl]-2,2,3-trimethyl-4-oxobutanoic acid?
4-[4-(4-amino-3-fluorophenyl)phenyl]-2,2,3-trimethyl-4-oxobutanoic acid has a molecular weight of 329.37 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-amino-3-fluorophenyl)phenyl]-2,2,3-trimethyl-4-oxobutanoic acid is sourced from PubChem (CID 69275749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).