5-(4-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid

C13H16FNO3 — CID 2732373

IUPAC5-(4-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C13H16FNO3/c1-13(2,8-12(17)18)7-11(16)15-10-5-3-9(14)4-6-10/h3-6H,7-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyHJPPPEDTIVCLKO-UHFFFAOYSA-N
MW253.27 g/mol
LogP2.66
Rot. Bonds5

About 5-(4-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid

5-(4-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 2732373) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 5-(4-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid
PubChem CID2732373
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name5-(4-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C13H16FNO3/c1-13(2,8-12(17)18)7-11(16)15-10-5-3-9(14)4-6-10/h3-6H,7-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyHJPPPEDTIVCLKO-UHFFFAOYSA-N
XLogP2.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-(4-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid (CID 2732373) is 5-(4-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-(4-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid is CC(C)(CC(=O)O)CC(=O)Nc1ccc(F)cc1.
What is the InChIKey of 5-(4-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is HJPPPEDTIVCLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-13(2,8-12(17)18)7-11(16)15-10-5-3-9(14)4-6-10/h3-6H,7-8H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 5-(4-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid?
5-(4-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 253.27 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 2732373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).