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

C12H13ClFNO3 — CID 62965409

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

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

5-(4-chloro-3-fluoroanilino)-3-methyl-5-oxopentanoic acid (PubChem CID 62965409) has the molecular formula C12H13ClFNO3 and a molecular weight of 273.69 g/mol. Its IUPAC name is 5-(4-chloro-3-fluoroanilino)-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-chloro-3-fluoroanilino)-3-methyl-5-oxopentanoic acid
PubChem CID62965409
Molecular FormulaC12H13ClFNO3
Molecular Weight273.69 g/mol
Exact Mass273.06
IUPAC Name5-(4-chloro-3-fluoroanilino)-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)Nc1ccc(Cl)c(F)c1
InChIInChI=1S/C12H13ClFNO3/c1-7(5-12(17)18)4-11(16)15-8-2-3-9(13)10(14)6-8/h2-3,6-7H,4-5H2,1H3,(H,15,16)(H,17,18)
InChIKeyJVRWPOMYNDLNIH-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-chloro-3-(methylcarbamoyl)anilino]-3-methyl-5-oxopentanoic acid
CID 62965912
5-(4-fluoroanilino)-3-methyl-5-oxopentanoic acid
CID 2732332
5-(2,5-dichloroanilino)-3-methyl-5-oxopentanoic acid
CID 62964001
5-(3-chloroanilino)-3-methyl-5-oxopentanoic acid
CID 62965895
5-(2-chloro-4-fluoroanilino)-3-methyl-5-oxopentanoic acid
CID 62964348
2-(butan-2-ylamino)-N-(4-chloro-3-fluorophenyl)acetamide
CID 54924903
5-[(4-chloro-3-fluorophenyl)carbamoylamino]hexanoic acid
CID 82848581
N-(3-chloro-4-fluorophenyl)-3-methylbutanamide
CID 849199
N-(4-chloro-3-fluorophenyl)-2-methoxyacetamide
CID 60776246
N-(4-chloro-3-fluorophenyl)acetamide
CID 60776248
2-[(4-chloro-3-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 61468440
N-(4-chloro-3-fluorophenyl)-3-sulfanylpropanamide
CID 107025056

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-3-fluoroanilino)-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-(4-chloro-3-fluoroanilino)-3-methyl-5-oxopentanoic acid (CID 62965409) is 5-(4-chloro-3-fluoroanilino)-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-chloro-3-fluoroanilino)-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-(4-chloro-3-fluoroanilino)-3-methyl-5-oxopentanoic acid is CC(CC(=O)O)CC(=O)Nc1ccc(Cl)c(F)c1.
What is the InChIKey of 5-(4-chloro-3-fluoroanilino)-3-methyl-5-oxopentanoic acid?
The InChIKey is JVRWPOMYNDLNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO3/c1-7(5-12(17)18)4-11(16)15-8-2-3-9(13)10(14)6-8/h2-3,6-7H,4-5H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 5-(4-chloro-3-fluoroanilino)-3-methyl-5-oxopentanoic acid?
5-(4-chloro-3-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-(4-chloro-3-fluoroanilino)-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 62965409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).