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

C13H15FO3 — CID 79414571

IUPAC4-(4-fluoro-3-methylphenyl)-2,3-dimethyl-4-oxobutanoic acid
SMILESCc1cc(C(=O)C(C)C(C)C(=O)O)ccc1F
InChIInChI=1S/C13H15FO3/c1-7-6-10(4-5-11(7)14)12(15)8(2)9(3)13(16)17/h4-6,8-9H,1-3H3,(H,16,17)
InChIKeyBNRFRJJBFKTBGI-UHFFFAOYSA-N
MW238.26 g/mol
LogP2.67
Rot. Bonds4

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

4-(4-fluoro-3-methylphenyl)-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 79414571) has the molecular formula C13H15FO3 and a molecular weight of 238.26 g/mol. Its IUPAC name is 4-(4-fluoro-3-methylphenyl)-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-fluoro-3-methylphenyl)-2,3-dimethyl-4-oxobutanoic acid
PubChem CID79414571
Molecular FormulaC13H15FO3
Molecular Weight238.26 g/mol
Exact Mass238.10
IUPAC Name4-(4-fluoro-3-methylphenyl)-2,3-dimethyl-4-oxobutanoic acid
SMILESCc1cc(C(=O)C(C)C(C)C(=O)O)ccc1F
InChIInChI=1S/C13H15FO3/c1-7-6-10(4-5-11(7)14)12(15)8(2)9(3)13(16)17/h4-6,8-9H,1-3H3,(H,16,17)
InChIKeyBNRFRJJBFKTBGI-UHFFFAOYSA-N
XLogP2.67
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-1-(4-fluoro-3-methylphenyl)-3-methylbutan-1-one
CID 82040171
1-(4-fluoro-3-methylphenyl)-2-(hydroxymethyl)-3-methylbutan-1-one
CID 116923264
2-[(4-fluoro-3-methylbenzoyl)amino]-3-methylbutanoic acid
CID 63210063
3-(4-fluoro-3-methylanilino)-2-methylbutanoic acid
CID 79397954
2-(azetidin-3-yl)-1-(4-fluoro-3-methylphenyl)propan-1-one
CID 116680644
1-(4-fluoro-3-methylphenyl)-2-methylprop-2-en-1-one
CID 79189923
4-[3-(difluoromethyl)phenyl]-2,3-dimethyl-4-oxobutanoic acid
CID 113329072
4-(4-fluoro-3-methylphenyl)-3-(3-methylbutylamino)-4-oxobutanoic acid
CID 82322745
3-[cyclopropyl-(4-fluoro-3-methylbenzoyl)amino]-2-methylpropanoic acid
CID 91660011
4-(2,4-difluorophenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79414908
4-(2,4-dimethylphenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79414229
4-(3-bromo-4-chlorophenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 83230903

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-3-methylphenyl)-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(4-fluoro-3-methylphenyl)-2,3-dimethyl-4-oxobutanoic acid (CID 79414571) is 4-(4-fluoro-3-methylphenyl)-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-fluoro-3-methylphenyl)-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(4-fluoro-3-methylphenyl)-2,3-dimethyl-4-oxobutanoic acid is Cc1cc(C(=O)C(C)C(C)C(=O)O)ccc1F.
What is the InChIKey of 4-(4-fluoro-3-methylphenyl)-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is BNRFRJJBFKTBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO3/c1-7-6-10(4-5-11(7)14)12(15)8(2)9(3)13(16)17/h4-6,8-9H,1-3H3,(H,16,17).
What are the key properties of 4-(4-fluoro-3-methylphenyl)-2,3-dimethyl-4-oxobutanoic acid?
4-(4-fluoro-3-methylphenyl)-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 238.26 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-3-methylphenyl)-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 79414571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).