5-(2-chloro-4-fluoroanilino)-3-methyl-5-oxopentanoic acid

C12H13ClFNO3 — CID 62964348

IUPAC5-(2-chloro-4-fluoroanilino)-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C12H13ClFNO3/c1-7(5-12(17)18)4-11(16)15-10-3-2-8(14)6-9(10)13/h2-3,6-7H,4-5H2,1H3,(H,15,16)(H,17,18)
InChIKeyCVZPFNNQHUFTOW-UHFFFAOYSA-N
MW273.69 g/mol
LogP2.92
Rot. Bonds5

About 5-(2-chloro-4-fluoroanilino)-3-methyl-5-oxopentanoic acid

5-(2-chloro-4-fluoroanilino)-3-methyl-5-oxopentanoic acid (PubChem CID 62964348) has the molecular formula C12H13ClFNO3 and a molecular weight of 273.69 g/mol. Its IUPAC name is 5-(2-chloro-4-fluoroanilino)-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(2-chloro-4-fluoroanilino)-3-methyl-5-oxopentanoic acid
PubChem CID62964348
Molecular FormulaC12H13ClFNO3
Molecular Weight273.69 g/mol
Exact Mass273.06
IUPAC Name5-(2-chloro-4-fluoroanilino)-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C12H13ClFNO3/c1-7(5-12(17)18)4-11(16)15-10-3-2-8(14)6-9(10)13/h2-3,6-7H,4-5H2,1H3,(H,15,16)(H,17,18)
InChIKeyCVZPFNNQHUFTOW-UHFFFAOYSA-N
XLogP2.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.69
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-(4-fluoro-2-methoxycarbonylanilino)-3-methyl-5-oxopentanoic acid
CID 62965928
5-(2-chloroanilino)-3-methyl-5-oxopentanoic acid
CID 45126722
5-(2,5-dichloroanilino)-3-methyl-5-oxopentanoic acid
CID 62964001
(2S)-2-[[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]amino]propanoic acid
CID 83195208
5-(4-fluoroanilino)-3-methyl-5-oxopentanoic acid
CID 2732332
N-(2-chloro-4-fluorophenyl)-3-(propan-2-ylamino)propanamide
CID 60852332
5-(4-chloro-3-fluoroanilino)-3-methyl-5-oxopentanoic acid
CID 62965409
2-[(2-chloro-4-fluorophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid
CID 63065952
2-[[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119913739
5-(4-bromo-2,3-dichloroanilino)-3-methyl-5-oxopentanoic acid
CID 114001552
(2S)-2-chloro-N-(2-chloro-4-fluorophenyl)propanamide
CID 2369653
N-(2-chloro-4-fluorophenyl)-2-[(2S)-2-methylbutyl]sulfonylacetamide
CID 129381682

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-fluoroanilino)-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-(2-chloro-4-fluoroanilino)-3-methyl-5-oxopentanoic acid (CID 62964348) is 5-(2-chloro-4-fluoroanilino)-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(2-chloro-4-fluoroanilino)-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-(2-chloro-4-fluoroanilino)-3-methyl-5-oxopentanoic acid is CC(CC(=O)O)CC(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of 5-(2-chloro-4-fluoroanilino)-3-methyl-5-oxopentanoic acid?
The InChIKey is CVZPFNNQHUFTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO3/c1-7(5-12(17)18)4-11(16)15-10-3-2-8(14)6-9(10)13/h2-3,6-7H,4-5H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 5-(2-chloro-4-fluoroanilino)-3-methyl-5-oxopentanoic acid?
5-(2-chloro-4-fluoroanilino)-3-methyl-5-oxopentanoic acid has a molecular weight of 273.69 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-fluoroanilino)-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 62964348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).