4-[1-(2,4-difluorophenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid

C14H15F2NO3 — CID 76992980

IUPAC4-[1-(2,4-difluorophenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(C)c1ccc(F)cc1F
InChIInChI=1S/C14H15F2NO3/c1-7(8(2)14(19)20)13(18)17-9(3)11-5-4-10(15)6-12(11)16/h4-6,9H,1-3H3,(H,17,18)(H,19,20)
InChIKeyBLVWZPMMFZRLCY-UHFFFAOYSA-N
MW283.27 g/mol
LogP2.56
Rot. Bonds4

About 4-[1-(2,4-difluorophenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid

4-[1-(2,4-difluorophenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76992980) has the molecular formula C14H15F2NO3 and a molecular weight of 283.27 g/mol. Its IUPAC name is 4-[1-(2,4-difluorophenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[1-(2,4-difluorophenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76992980
Molecular FormulaC14H15F2NO3
Molecular Weight283.27 g/mol
Exact Mass283.10
IUPAC Name4-[1-(2,4-difluorophenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(C)c1ccc(F)cc1F
InChIInChI=1S/C14H15F2NO3/c1-7(8(2)14(19)20)13(18)17-9(3)11-5-4-10(15)6-12(11)16/h4-6,9H,1-3H3,(H,17,18)(H,19,20)
InChIKeyBLVWZPMMFZRLCY-UHFFFAOYSA-N
XLogP2.56
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2,4-difluorophenyl)ethyl]-2-oxopropanamide
CID 70339940
4-[1-(2,4-difluorophenyl)ethylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496981
N-[1-(2,4-difluorophenyl)ethyl]-2,4-difluorobenzamide
CID 51150419
N-[1-(2,4-difluorophenyl)ethyl]-2,2,3,3-tetrafluoropropanamide
CID 103732061
2-amino-N-[1-(2,4-difluorophenyl)ethyl]-3-methylbutanamide
CID 43702013
N-[1-(2,4-difluorophenyl)ethyl]-2-hydroxy-2-phenylacetamide
CID 110879965
6-[1-(2,4-difluorophenyl)ethylamino]-6-oxohexanoic acid
CID 60941112
N-(2,3-difluorophenyl)-N'-[1-(2,4-difluorophenyl)ethyl]oxamide
CID 86856670
2-(tert-butylamino)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]acetamide
CID 31311994
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-fluorobenzamide
CID 8782133
ethyl N-[1-(2,4-difluorophenyl)ethyl]carbamate
CID 60638339
2-[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]sulfanylacetamide
CID 94081336

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,4-difluorophenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[1-(2,4-difluorophenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76992980) is 4-[1-(2,4-difluorophenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[1-(2,4-difluorophenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[1-(2,4-difluorophenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NC(C)c1ccc(F)cc1F.
What is the InChIKey of 4-[1-(2,4-difluorophenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is BLVWZPMMFZRLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO3/c1-7(8(2)14(19)20)13(18)17-9(3)11-5-4-10(15)6-12(11)16/h4-6,9H,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 4-[1-(2,4-difluorophenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[1-(2,4-difluorophenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 283.27 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,4-difluorophenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76992980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).