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

C13H13F2NO3 — CID 76992890

IUPAC4-[(3,4-difluorophenyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCc1ccc(F)c(F)c1
InChIInChI=1S/C13H13F2NO3/c1-7(8(2)13(18)19)12(17)16-6-9-3-4-10(14)11(15)5-9/h3-5H,6H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyAWHOFTZEGVFMGX-UHFFFAOYSA-N
MW269.25 g/mol
LogP2.00
Rot. Bonds4

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

4-[(3,4-difluorophenyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76992890) has the molecular formula C13H13F2NO3 and a molecular weight of 269.25 g/mol. Its IUPAC name is 4-[(3,4-difluorophenyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(3,4-difluorophenyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76992890
Molecular FormulaC13H13F2NO3
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name4-[(3,4-difluorophenyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCc1ccc(F)c(F)c1
InChIInChI=1S/C13H13F2NO3/c1-7(8(2)13(18)19)12(17)16-6-9-3-4-10(14)11(15)5-9/h3-5H,6H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyAWHOFTZEGVFMGX-UHFFFAOYSA-N
XLogP2.00
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 52.00
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,N'-bis[(3,4-difluorophenyl)methyl]oxamide
CID 126500404
N-[(3,4-difluorophenyl)methyl]-2-phenylacetamide
CID 110781029
(2R)-2-amino-N-[(3,4-difluorophenyl)methyl]propanamide
CID 78973210
3-[(3,4-difluorophenyl)methyl]-1,1-diethylurea
CID 115593148
N-[(3,4-difluorophenyl)methyl]-3-methylbutanamide
CID 110781014
2-[(3,4-difluorophenyl)methylcarbamoylamino]propanoic acid
CID 54967577
1-amino-N-[(3,4-difluorophenyl)methyl]cyclopropane-1-carboxamide
CID 65465374
(2S)-2-[(3,4-difluorophenyl)methylamino]propanoic acid
CID 83195012
N-[(3,4-difluorophenyl)methyl]-3-phenylpropanamide
CID 110781032
ethyl 3-[(3,4-difluorophenyl)methylamino]-3-oxopropanoate
CID 110474199
N'-[(3-chloro-4-fluorophenyl)methyl]oxamide
CID 115191859
N-[(3,4-difluorophenyl)methyl]-2-isocyanoacetamide
CID 59099086

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-difluorophenyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(3,4-difluorophenyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76992890) is 4-[(3,4-difluorophenyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(3,4-difluorophenyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(3,4-difluorophenyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NCc1ccc(F)c(F)c1.
What is the InChIKey of 4-[(3,4-difluorophenyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is AWHOFTZEGVFMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO3/c1-7(8(2)13(18)19)12(17)16-6-9-3-4-10(14)11(15)5-9/h3-5H,6H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 4-[(3,4-difluorophenyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[(3,4-difluorophenyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 269.25 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-difluorophenyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76992890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).