4-(3-fluoro-2-methylanilino)-2,3-dimethyl-4-oxobutanoic acid

C13H16FNO3 — CID 103498147

IUPAC4-(3-fluoro-2-methylanilino)-2,3-dimethyl-4-oxobutanoic acid
SMILESCc1c(F)cccc1NC(=O)C(C)C(C)C(=O)O
InChIInChI=1S/C13H16FNO3/c1-7(8(2)13(17)18)12(16)15-11-6-4-5-10(14)9(11)3/h4-8H,1-3H3,(H,15,16)(H,17,18)
InChIKeyWNHCMEIKJJKFRW-UHFFFAOYSA-N
MW253.27 g/mol
LogP2.43
Rot. Bonds4

About 4-(3-fluoro-2-methylanilino)-2,3-dimethyl-4-oxobutanoic acid

4-(3-fluoro-2-methylanilino)-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 103498147) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 4-(3-fluoro-2-methylanilino)-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-fluoro-2-methylanilino)-2,3-dimethyl-4-oxobutanoic acid
PubChem CID103498147
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name4-(3-fluoro-2-methylanilino)-2,3-dimethyl-4-oxobutanoic acid
SMILESCc1c(F)cccc1NC(=O)C(C)C(C)C(=O)O
InChIInChI=1S/C13H16FNO3/c1-7(8(2)13(17)18)12(16)15-11-6-4-5-10(14)9(11)3/h4-8H,1-3H3,(H,15,16)(H,17,18)
InChIKeyWNHCMEIKJJKFRW-UHFFFAOYSA-N
XLogP2.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-difluoro-N-(3-fluoro-2-methylphenyl)acetamide
CID 103515626
2-[(3-fluoro-2-methylphenyl)carbamoyl]-3,3-dimethylbutanoic acid
CID 116536988
4-(3-carbamoyl-2-methylanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103497085
2,3-dimethyl-4-(2-methylanilino)-4-oxobutanoic acid;methane
CID 158872294
2,3-dimethyl-4-oxo-4-(2-propan-2-ylanilino)butanoic acid
CID 103496084
2-cyano-N-(3-fluoro-2-methylphenyl)-2-phenylacetamide
CID 62876848
5-[(3-fluoro-2-methylphenyl)carbamoylamino]-2-methylpentanoic acid
CID 104686516
(2S)-2-amino-N-(3-fluoro-2-methylphenyl)-4-phenylbutanamide
CID 104984259
1-(2,6-dimethylphenyl)-3-(3-fluoro-2-methylphenyl)urea
CID 46860101
4-[2-(difluoromethylsulfanyl)anilino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496077
N-(3-fluoro-2-methylphenyl)-4-hydroxypentanamide
CID 79192494
4-[2-(dimethylamino)anilino]-2,3-dimethyl-4-oxobutanoic acid
CID 103497232

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-2-methylanilino)-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(3-fluoro-2-methylanilino)-2,3-dimethyl-4-oxobutanoic acid (CID 103498147) is 4-(3-fluoro-2-methylanilino)-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-fluoro-2-methylanilino)-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(3-fluoro-2-methylanilino)-2,3-dimethyl-4-oxobutanoic acid is Cc1c(F)cccc1NC(=O)C(C)C(C)C(=O)O.
What is the InChIKey of 4-(3-fluoro-2-methylanilino)-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is WNHCMEIKJJKFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-7(8(2)13(17)18)12(16)15-11-6-4-5-10(14)9(11)3/h4-8H,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 4-(3-fluoro-2-methylanilino)-2,3-dimethyl-4-oxobutanoic acid?
4-(3-fluoro-2-methylanilino)-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 253.27 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-2-methylanilino)-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 103498147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).