4-(4-fluoro-N-methylanilino)-2-methyl-4-oxobutanoic acid

C12H14FNO3 — CID 115165003

IUPAC4-(4-fluoro-N-methylanilino)-2-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)N(C)c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C12H14FNO3/c1-8(12(16)17)7-11(15)14(2)10-5-3-9(13)4-6-10/h3-6,8H,7H2,1-2H3,(H,16,17)
InChIKeyCODYFWNHLGNJOW-UHFFFAOYSA-N
MW239.25 g/mol
LogP1.90
Rot. Bonds4

About 4-(4-fluoro-N-methylanilino)-2-methyl-4-oxobutanoic acid

4-(4-fluoro-N-methylanilino)-2-methyl-4-oxobutanoic acid (PubChem CID 115165003) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is 4-(4-fluoro-N-methylanilino)-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-fluoro-N-methylanilino)-2-methyl-4-oxobutanoic acid
PubChem CID115165003
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Name4-(4-fluoro-N-methylanilino)-2-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)N(C)c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C12H14FNO3/c1-8(12(16)17)7-11(15)14(2)10-5-3-9(13)4-6-10/h3-6,8H,7H2,1-2H3,(H,16,17)
InChIKeyCODYFWNHLGNJOW-UHFFFAOYSA-N
XLogP1.90
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(4-fluoro-N-methylanilino)-3-methyl-5-oxopentanoic acid
CID 62965611
(3S)-3-(4-fluorophenyl)-N-methyl-N-phenylbutanamide
CID 100920350
4-(3-bromo-N-methylanilino)-2-methyl-4-oxobutanoic acid
CID 115165040
2-[1-(4-fluoro-N-methylanilino)-1-oxopropan-2-yl]oxypropanoic acid
CID 166249701
4-[1,3-benzoxazol-6-yl(methyl)amino]-2-methyl-4-oxobutanoic acid
CID 115165031
N,3-bis(4-fluorophenyl)-3-(methanesulfonamido)-N-methylpropanamide
CID 133255111
(2S)-2-[[(4-fluorophenyl)-methylcarbamoyl]amino]hexanoic acid
CID 107145944
4-amino-N-(4-fluorophenyl)-N,2-dimethylbutanamide
CID 80543840
N-(4-fluorophenyl)-N-methyl-3-(2-methylpropoxy)propanamide
CID 87027884
4-[4-(4-fluorophenyl)phenyl]-2-methyl-4-oxobutanoic acid
CID 24835772
(2S)-2-[[(4-fluorophenyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 107827366
3-[N-(2,2-dimethylpropanoyl)-4-fluoroanilino]-2-methylpropanoic acid
CID 82321113

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-N-methylanilino)-2-methyl-4-oxobutanoic acid?
The IUPAC name of 4-(4-fluoro-N-methylanilino)-2-methyl-4-oxobutanoic acid (CID 115165003) is 4-(4-fluoro-N-methylanilino)-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-fluoro-N-methylanilino)-2-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-(4-fluoro-N-methylanilino)-2-methyl-4-oxobutanoic acid is CC(CC(=O)N(C)c1ccc(F)cc1)C(=O)O.
What is the InChIKey of 4-(4-fluoro-N-methylanilino)-2-methyl-4-oxobutanoic acid?
The InChIKey is CODYFWNHLGNJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3/c1-8(12(16)17)7-11(15)14(2)10-5-3-9(13)4-6-10/h3-6,8H,7H2,1-2H3,(H,16,17).
What are the key properties of 4-(4-fluoro-N-methylanilino)-2-methyl-4-oxobutanoic acid?
4-(4-fluoro-N-methylanilino)-2-methyl-4-oxobutanoic acid has a molecular weight of 239.25 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-N-methylanilino)-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 115165003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).