5-(3,5-difluoroanilino)-3,3-dimethyl-5-oxopentanoic acid

C13H15F2NO3 — CID 60699322

IUPAC5-(3,5-difluoroanilino)-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)Nc1cc(F)cc(F)c1
InChIInChI=1S/C13H15F2NO3/c1-13(2,7-12(18)19)6-11(17)16-10-4-8(14)3-9(15)5-10/h3-5H,6-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeySCHFDUCTZUPVOI-UHFFFAOYSA-N
MW271.26 g/mol
LogP2.79
Rot. Bonds5

About 5-(3,5-difluoroanilino)-3,3-dimethyl-5-oxopentanoic acid

5-(3,5-difluoroanilino)-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 60699322) has the molecular formula C13H15F2NO3 and a molecular weight of 271.26 g/mol. Its IUPAC name is 5-(3,5-difluoroanilino)-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(3,5-difluoroanilino)-3,3-dimethyl-5-oxopentanoic acid
PubChem CID60699322
Molecular FormulaC13H15F2NO3
Molecular Weight271.26 g/mol
Exact Mass271.10
IUPAC Name5-(3,5-difluoroanilino)-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)Nc1cc(F)cc(F)c1
InChIInChI=1S/C13H15F2NO3/c1-13(2,7-12(18)19)6-11(17)16-10-4-8(14)3-9(15)5-10/h3-5H,6-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeySCHFDUCTZUPVOI-UHFFFAOYSA-N
XLogP2.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-(4-chloroanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 2732371
5-(4-methoxyanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 3345535
N-(3,5-difluorophenyl)-3-oxobutanamide
CID 18072687
5-[3-(methoxycarbonylamino)anilino]-3,3-dimethyl-5-oxopentanoic acid
CID 56816642
2-[(3-amino-2,2-dimethylpropyl)-methylamino]-N-(3,5-difluorophenyl)acetamide
CID 79651883
N-(3,5-difluorophenyl)butanamide
CID 17271988
5-(2-ethoxy-4-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 47062060
5-[(6-chloro-5-methyl-3-pyridinyl)amino]-3,3-dimethyl-5-oxopentanoic acid
CID 114049207
N-(3,5-difluorophenyl)-3-methylbutanamide
CID 2987889
N-(3,5-difluorophenyl)-2-(methylamino)acetamide;hydrochloride
CID 50988525
5-(1-benzothiophen-5-ylamino)-3,3-dimethyl-5-oxopentanoic acid
CID 62935420
5-[4-(dimethylcarbamoyl)-3-methylanilino]-3,3-dimethyl-5-oxopentanoic acid
CID 119137875

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-difluoroanilino)-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-(3,5-difluoroanilino)-3,3-dimethyl-5-oxopentanoic acid (CID 60699322) is 5-(3,5-difluoroanilino)-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(3,5-difluoroanilino)-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-(3,5-difluoroanilino)-3,3-dimethyl-5-oxopentanoic acid is CC(C)(CC(=O)O)CC(=O)Nc1cc(F)cc(F)c1.
What is the InChIKey of 5-(3,5-difluoroanilino)-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is SCHFDUCTZUPVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO3/c1-13(2,7-12(18)19)6-11(17)16-10-4-8(14)3-9(15)5-10/h3-5H,6-7H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 5-(3,5-difluoroanilino)-3,3-dimethyl-5-oxopentanoic acid?
5-(3,5-difluoroanilino)-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 271.26 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-difluoroanilino)-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 60699322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).