5-(3-chloro-2-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid

C13H15ClFNO3 — CID 27156582

IUPAC5-(3-chloro-2-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)Nc1cccc(Cl)c1F
InChIInChI=1S/C13H15ClFNO3/c1-13(2,7-11(18)19)6-10(17)16-9-5-3-4-8(14)12(9)15/h3-5H,6-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyRVNKOWGIBNDOMC-UHFFFAOYSA-N
MW287.72 g/mol
LogP3.31
Rot. Bonds5

About 5-(3-chloro-2-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid

5-(3-chloro-2-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 27156582) has the molecular formula C13H15ClFNO3 and a molecular weight of 287.72 g/mol. Its IUPAC name is 5-(3-chloro-2-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(3-chloro-2-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid
PubChem CID27156582
Molecular FormulaC13H15ClFNO3
Molecular Weight287.72 g/mol
Exact Mass287.07
IUPAC Name5-(3-chloro-2-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)Nc1cccc(Cl)c1F
InChIInChI=1S/C13H15ClFNO3/c1-13(2,7-11(18)19)6-10(17)16-9-5-3-4-8(14)12(9)15/h3-5H,6-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyRVNKOWGIBNDOMC-UHFFFAOYSA-N
XLogP3.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604948
5-(3-chloro-2-fluoroanilino)-5-oxopentanoic acid
CID 43396608
3,3-dimethyl-5-oxo-5-[2-(trifluoromethyl)anilino]pentanoic acid
CID 60699495
3-amino-N-(3-chloro-2-fluorophenyl)propanamide
CID 28969296
3-chloro-N-(3-chloro-2-fluorophenyl)propanamide
CID 28830698
3,3-dimethyl-5-oxo-5-(2-propylanilino)pentanoic acid
CID 62935245
5-(5-chloro-2-methylanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 5070588
2-[(3-chloro-2-fluorophenyl)carbamoyl-methylamino]acetic acid
CID 43135927
N-(3-chloro-2-fluorophenyl)-2-(2-methylphenyl)acetamide
CID 30929902
5-(4-chloroanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 2732371
N-tert-butyl-2-(3-chloro-2-fluoroanilino)acetamide
CID 28879721
2-[(3-chloro-2-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 62820934

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-2-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-(3-chloro-2-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid (CID 27156582) is 5-(3-chloro-2-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(3-chloro-2-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-(3-chloro-2-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid is CC(C)(CC(=O)O)CC(=O)Nc1cccc(Cl)c1F.
What is the InChIKey of 5-(3-chloro-2-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is RVNKOWGIBNDOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO3/c1-13(2,7-11(18)19)6-10(17)16-9-5-3-4-8(14)12(9)15/h3-5H,6-7H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 5-(3-chloro-2-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid?
5-(3-chloro-2-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 287.72 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-2-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 27156582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).