5-(4-fluoroanilino)-3-methyl-5-oxopentanoic acid

C12H14FNO3 — CID 2732332

IUPAC5-(4-fluoroanilino)-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C12H14FNO3/c1-8(7-12(16)17)6-11(15)14-10-4-2-9(13)3-5-10/h2-5,8H,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyZHXFWLHEVUOFRR-UHFFFAOYSA-N
MW239.25 g/mol
LogP2.27
Rot. Bonds5

About 5-(4-fluoroanilino)-3-methyl-5-oxopentanoic acid

5-(4-fluoroanilino)-3-methyl-5-oxopentanoic acid (PubChem CID 2732332) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is 5-(4-fluoroanilino)-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-fluoroanilino)-3-methyl-5-oxopentanoic acid
PubChem CID2732332
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Name5-(4-fluoroanilino)-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C12H14FNO3/c1-8(7-12(16)17)6-11(15)14-10-4-2-9(13)3-5-10/h2-5,8H,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyZHXFWLHEVUOFRR-UHFFFAOYSA-N
XLogP2.27
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-N,N'-bis(4-fluorophenyl)-3-methylhexanediamide
CID 7432118
N,N'-bis(4-fluorophenyl)-3-methylhexanediamide
CID 2832938
5-(4-tert-butylanilino)-3-methyl-5-oxopentanoic acid
CID 62965373
5-(4-chloro-3-fluoroanilino)-3-methyl-5-oxopentanoic acid
CID 62965409
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
(3S)-N-(4-fluorophenyl)-3-phenylbutanamide
CID 1122411
5-(2-chloro-4-fluoroanilino)-3-methyl-5-oxopentanoic acid
CID 62964348
(3S)-5-(4-ethoxycarbonylanilino)-3-methyl-5-oxopentanoic acid
CID 753761
N-(4-fluorophenyl)-N'-propan-2-ylpropanediamide
CID 108940880
N-[(4-fluorophenyl)methyl]-3-methyl-N'-(4-propan-2-ylphenyl)pentanediamide
CID 5122377
N-[4-[[2-(4-fluoroanilino)acetyl]amino]phenyl]-3-methylbutanamide
CID 54813431

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoroanilino)-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-(4-fluoroanilino)-3-methyl-5-oxopentanoic acid (CID 2732332) is 5-(4-fluoroanilino)-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-fluoroanilino)-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-(4-fluoroanilino)-3-methyl-5-oxopentanoic acid is CC(CC(=O)O)CC(=O)Nc1ccc(F)cc1.
What is the InChIKey of 5-(4-fluoroanilino)-3-methyl-5-oxopentanoic acid?
The InChIKey is ZHXFWLHEVUOFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3/c1-8(7-12(16)17)6-11(15)14-10-4-2-9(13)3-5-10/h2-5,8H,6-7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 5-(4-fluoroanilino)-3-methyl-5-oxopentanoic acid?
5-(4-fluoroanilino)-3-methyl-5-oxopentanoic acid has a molecular weight of 239.25 g/mol, XLogP of 2.27, 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-methyl-5-oxopentanoic acid is sourced from PubChem (CID 2732332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).