methyl (Z)-3-(2,6-difluoroanilino)but-2-enoate;methyl 3-oxobutanoate

C16H19F2NO5 — CID 158701890

IUPACmethyl (Z)-3-(2,6-difluoroanilino)but-2-enoate;methyl 3-oxobutanoate
SMILESCOC(=O)/C=C(/C)Nc1c(F)cccc1F.COC(=O)CC(C)=O
InChIInChI=1S/C11H11F2NO2.C5H8O3/c1-7(6-10(15)16-2)14-11-8(12)4-3-5-9(11)13;1-4(6)3-5(7)8-2/h3-6,14H,1-2H3;3H2,1-2H3/b7-6-;
InChIKeyIHQJYBSNWABFFR-NAFXZHHSSA-N
MW343.33 g/mol
LogP2.59
Rot. Bonds5

About methyl (Z)-3-(2,6-difluoroanilino)but-2-enoate;methyl 3-oxobutanoate

methyl (Z)-3-(2,6-difluoroanilino)but-2-enoate;methyl 3-oxobutanoate (PubChem CID 158701890) has the molecular formula C16H19F2NO5 and a molecular weight of 343.33 g/mol. Its IUPAC name is methyl (Z)-3-(2,6-difluoroanilino)but-2-enoate;methyl 3-oxobutanoate.

Molecular Properties

Compound Namemethyl (Z)-3-(2,6-difluoroanilino)but-2-enoate;methyl 3-oxobutanoate
PubChem CID158701890
Molecular FormulaC16H19F2NO5
Molecular Weight343.33 g/mol
Exact Mass343.12
IUPAC Namemethyl (Z)-3-(2,6-difluoroanilino)but-2-enoate;methyl 3-oxobutanoate
SMILESCOC(=O)/C=C(/C)Nc1c(F)cccc1F.COC(=O)CC(C)=O
InChIInChI=1S/C11H11F2NO2.C5H8O3/c1-7(6-10(15)16-2)14-11-8(12)4-3-5-9(11)13;1-4(6)3-5(7)8-2/h3-6,14H,1-2H3;3H2,1-2H3/b7-6-;
InChIKeyIHQJYBSNWABFFR-NAFXZHHSSA-N
XLogP2.59
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(2,6-difluoroanilino)but-2-enoate;methyl 3-oxobutanoate?
The IUPAC name of methyl (Z)-3-(2,6-difluoroanilino)but-2-enoate;methyl 3-oxobutanoate (CID 158701890) is methyl (Z)-3-(2,6-difluoroanilino)but-2-enoate;methyl 3-oxobutanoate.
What is the SMILES notation for methyl (Z)-3-(2,6-difluoroanilino)but-2-enoate;methyl 3-oxobutanoate?
The canonical SMILES for methyl (Z)-3-(2,6-difluoroanilino)but-2-enoate;methyl 3-oxobutanoate is COC(=O)/C=C(/C)Nc1c(F)cccc1F.COC(=O)CC(C)=O.
What is the InChIKey of methyl (Z)-3-(2,6-difluoroanilino)but-2-enoate;methyl 3-oxobutanoate?
The InChIKey is IHQJYBSNWABFFR-NAFXZHHSSA-N. The full InChI is InChI=1S/C11H11F2NO2.C5H8O3/c1-7(6-10(15)16-2)14-11-8(12)4-3-5-9(11)13;1-4(6)3-5(7)8-2/h3-6,14H,1-2H3;3H2,1-2H3/b7-6-;.
What are the key properties of methyl (Z)-3-(2,6-difluoroanilino)but-2-enoate;methyl 3-oxobutanoate?
methyl (Z)-3-(2,6-difluoroanilino)but-2-enoate;methyl 3-oxobutanoate has a molecular weight of 343.33 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(2,6-difluoroanilino)but-2-enoate;methyl 3-oxobutanoate is sourced from PubChem (CID 158701890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).