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

C18H18FNO3 — CID 23549315

IUPAC4-[4-(4-amino-3-fluorophenyl)phenyl]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)c1ccc(-c2ccc(N)c(F)c2)cc1)C(=O)O
InChIInChI=1S/C18H18FNO3/c1-18(2,17(22)23)10-16(21)12-5-3-11(4-6-12)13-7-8-15(20)14(19)9-13/h3-9H,10,20H2,1-2H3,(H,22,23)
InChIKeyMFCFXLXPVMCLJF-UHFFFAOYSA-N
MW315.34 g/mol
LogP3.76
Rot. Bonds5

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

4-[4-(4-amino-3-fluorophenyl)phenyl]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 23549315) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is 4-[4-(4-amino-3-fluorophenyl)phenyl]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(4-amino-3-fluorophenyl)phenyl]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID23549315
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Name4-[4-(4-amino-3-fluorophenyl)phenyl]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)c1ccc(-c2ccc(N)c(F)c2)cc1)C(=O)O
InChIInChI=1S/C18H18FNO3/c1-18(2,17(22)23)10-16(21)12-5-3-11(4-6-12)13-7-8-15(20)14(19)9-13/h3-9H,10,20H2,1-2H3,(H,22,23)
InChIKeyMFCFXLXPVMCLJF-UHFFFAOYSA-N
XLogP3.76
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 53.76
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-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[4-(4-amino-3-fluorophenyl)phenyl]-2,2-dimethyl-4-oxobutanoic acid (CID 23549315) is 4-[4-(4-amino-3-fluorophenyl)phenyl]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(4-amino-3-fluorophenyl)phenyl]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(4-amino-3-fluorophenyl)phenyl]-2,2-dimethyl-4-oxobutanoic acid is CC(C)(CC(=O)c1ccc(-c2ccc(N)c(F)c2)cc1)C(=O)O.
What is the InChIKey of 4-[4-(4-amino-3-fluorophenyl)phenyl]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is MFCFXLXPVMCLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3/c1-18(2,17(22)23)10-16(21)12-5-3-11(4-6-12)13-7-8-15(20)14(19)9-13/h3-9H,10,20H2,1-2H3,(H,22,23).
What are the key properties of 4-[4-(4-amino-3-fluorophenyl)phenyl]-2,2-dimethyl-4-oxobutanoic acid?
4-[4-(4-amino-3-fluorophenyl)phenyl]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 315.34 g/mol, XLogP of 3.76, 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-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 23549315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).