4-(4-fluoro-N-methylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid

C13H14FNO3 — CID 76992368

IUPAC4-(4-fluoro-N-methylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N(C)c1ccc(F)cc1
InChIInChI=1S/C13H14FNO3/c1-8(9(2)13(17)18)12(16)15(3)11-6-4-10(14)5-7-11/h4-7H,1-3H3,(H,17,18)
InChIKeyYNWCPVDVLDEEBA-UHFFFAOYSA-N
MW251.26 g/mol
LogP2.21
Rot. Bonds3

About 4-(4-fluoro-N-methylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid

4-(4-fluoro-N-methylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76992368) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is 4-(4-fluoro-N-methylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(4-fluoro-N-methylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76992368
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name4-(4-fluoro-N-methylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N(C)c1ccc(F)cc1
InChIInChI=1S/C13H14FNO3/c1-8(9(2)13(17)18)12(16)15(3)11-6-4-10(14)5-7-11/h4-7H,1-3H3,(H,17,18)
InChIKeyYNWCPVDVLDEEBA-UHFFFAOYSA-N
XLogP2.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(azetidin-3-ylidene)-N-(4-fluorophenyl)-N-methylpropanamide
CID 116677578
2-[N-methyl-4-(trifluoromethyl)anilino]-2-oxoacetic acid
CID 83630391
(Z)-3-(4-fluorophenyl)-2-methylbut-2-enoic acid
CID 91998911
N-[4-[acetyl(methyl)amino]phenyl]-4-fluoro-N-methylbenzamide
CID 113094823
3-[(4-fluorophenyl)-methylcarbamoyl]oxetane-3-carboxylic acid
CID 115184938
N-(4-fluorophenyl)-1-hydroxy-N-methylcyclobutane-1-carboxamide
CID 126781555
1-amino-N-(4-fluorophenyl)-N-methylcyclobutane-1-carboxamide
CID 81169719
2-[1-(4-fluoro-N-methylanilino)-1-oxopropan-2-yl]oxypropanoic acid
CID 166249701
4-(4-fluoro-N-methylanilino)-2-methyl-4-oxobutanoic acid
CID 115165003
N-(4-fluorophenyl)-N,4-dimethylbenzamide
CID 90825251
1-(4-fluorophenyl)-1-methyl-3-propan-2-ylurea
CID 115588406
N-[(4-fluorophenyl)methyl]-N'-methyl-N'-phenyloxamide
CID 87039327

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-N-methylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-(4-fluoro-N-methylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76992368) is 4-(4-fluoro-N-methylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(4-fluoro-N-methylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(4-fluoro-N-methylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)N(C)c1ccc(F)cc1.
What is the InChIKey of 4-(4-fluoro-N-methylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is YNWCPVDVLDEEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-8(9(2)13(17)18)12(16)15(3)11-6-4-10(14)5-7-11/h4-7H,1-3H3,(H,17,18).
What are the key properties of 4-(4-fluoro-N-methylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
4-(4-fluoro-N-methylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 251.26 g/mol, XLogP of 2.21, 3 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)-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76992368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).