5-(4-fluoro-N-methylanilino)-3-methyl-5-oxopentanoic acid

C13H16FNO3 — CID 62965611

IUPAC5-(4-fluoro-N-methylanilino)-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)N(C)c1ccc(F)cc1
InChIInChI=1S/C13H16FNO3/c1-9(8-13(17)18)7-12(16)15(2)11-5-3-10(14)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,17,18)
InChIKeyPQYXSIGTIYDTGL-UHFFFAOYSA-N
MW253.27 g/mol
LogP2.29
Rot. Bonds5

About 5-(4-fluoro-N-methylanilino)-3-methyl-5-oxopentanoic acid

5-(4-fluoro-N-methylanilino)-3-methyl-5-oxopentanoic acid (PubChem CID 62965611) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 5-(4-fluoro-N-methylanilino)-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-fluoro-N-methylanilino)-3-methyl-5-oxopentanoic acid
PubChem CID62965611
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name5-(4-fluoro-N-methylanilino)-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)N(C)c1ccc(F)cc1
InChIInChI=1S/C13H16FNO3/c1-9(8-13(17)18)7-12(16)15(2)11-5-3-10(14)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,17,18)
InChIKeyPQYXSIGTIYDTGL-UHFFFAOYSA-N
XLogP2.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-fluoro-N-methylanilino)-2-methyl-4-oxobutanoic acid
CID 115165003
(3S)-3-(4-fluorophenyl)-N-methyl-N-phenylbutanamide
CID 100920350
N,3-dimethyl-N-phenylpentanamide
CID 147359069
4-amino-N,3-dimethyl-N-phenylbutanamide
CID 81071544
5-(N,2-dimethylanilino)-3-methyl-5-oxopentanoic acid
CID 59823931
1-(4-fluorophenyl)-1-methyl-3-propan-2-ylurea
CID 115588406
5-(4-fluoroanilino)-3-methyl-5-oxopentanoic acid
CID 2732332
N,3-bis(4-fluorophenyl)-3-(methanesulfonamido)-N-methylpropanamide
CID 133255111
5-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-3-methyl-5-oxopentanoic acid
CID 81351821
5-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-methyl-5-oxopentanoic acid
CID 81351309
N-(4-fluorophenyl)-N-methyl-3-(2-methylpropoxy)propanamide
CID 87027884
N-(4-cyanophenyl)-N,3-dimethylpentanamide
CID 114874745

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoro-N-methylanilino)-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-(4-fluoro-N-methylanilino)-3-methyl-5-oxopentanoic acid (CID 62965611) is 5-(4-fluoro-N-methylanilino)-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-fluoro-N-methylanilino)-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-(4-fluoro-N-methylanilino)-3-methyl-5-oxopentanoic acid is CC(CC(=O)O)CC(=O)N(C)c1ccc(F)cc1.
What is the InChIKey of 5-(4-fluoro-N-methylanilino)-3-methyl-5-oxopentanoic acid?
The InChIKey is PQYXSIGTIYDTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-9(8-13(17)18)7-12(16)15(2)11-5-3-10(14)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 5-(4-fluoro-N-methylanilino)-3-methyl-5-oxopentanoic acid?
5-(4-fluoro-N-methylanilino)-3-methyl-5-oxopentanoic acid has a molecular weight of 253.27 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoro-N-methylanilino)-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 62965611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).