methyl (2Z)-2-(dimethylaminomethylidene)-5,5-difluoro-4-methyl-3-oxoheptanoate

C12H19F2NO3 — CID 174615766

IUPACmethyl (2Z)-2-(dimethylaminomethylidene)-5,5-difluoro-4-methyl-3-oxoheptanoate
SMILESCCC(F)(F)C(C)C(=O)/C(=C/N(C)C)C(=O)OC
InChIInChI=1S/C12H19F2NO3/c1-6-12(13,14)8(2)10(16)9(7-15(3)4)11(17)18-5/h7-8H,6H2,1-5H3/b9-7-
InChIKeyYZHOMFIJBWDXOY-CLFYSBASSA-N
MW263.28 g/mol
LogP1.86
Rot. Bonds6

About methyl (2Z)-2-(dimethylaminomethylidene)-5,5-difluoro-4-methyl-3-oxoheptanoate

methyl (2Z)-2-(dimethylaminomethylidene)-5,5-difluoro-4-methyl-3-oxoheptanoate (PubChem CID 174615766) has the molecular formula C12H19F2NO3 and a molecular weight of 263.28 g/mol. Its IUPAC name is methyl (2Z)-2-(dimethylaminomethylidene)-5,5-difluoro-4-methyl-3-oxoheptanoate.

Molecular Properties

Compound Namemethyl (2Z)-2-(dimethylaminomethylidene)-5,5-difluoro-4-methyl-3-oxoheptanoate
PubChem CID174615766
Molecular FormulaC12H19F2NO3
Molecular Weight263.28 g/mol
Exact Mass263.13
IUPAC Namemethyl (2Z)-2-(dimethylaminomethylidene)-5,5-difluoro-4-methyl-3-oxoheptanoate
SMILESCCC(F)(F)C(C)C(=O)/C(=C/N(C)C)C(=O)OC
InChIInChI=1S/C12H19F2NO3/c1-6-12(13,14)8(2)10(16)9(7-15(3)4)11(17)18-5/h7-8H,6H2,1-5H3/b9-7-
InChIKeyYZHOMFIJBWDXOY-CLFYSBASSA-N
XLogP1.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-(dimethylaminomethylidene)-5,5-difluoro-4-methyl-3-oxoheptanoate?
The IUPAC name of methyl (2Z)-2-(dimethylaminomethylidene)-5,5-difluoro-4-methyl-3-oxoheptanoate (CID 174615766) is methyl (2Z)-2-(dimethylaminomethylidene)-5,5-difluoro-4-methyl-3-oxoheptanoate.
What is the SMILES notation for methyl (2Z)-2-(dimethylaminomethylidene)-5,5-difluoro-4-methyl-3-oxoheptanoate?
The canonical SMILES for methyl (2Z)-2-(dimethylaminomethylidene)-5,5-difluoro-4-methyl-3-oxoheptanoate is CCC(F)(F)C(C)C(=O)/C(=C/N(C)C)C(=O)OC.
What is the InChIKey of methyl (2Z)-2-(dimethylaminomethylidene)-5,5-difluoro-4-methyl-3-oxoheptanoate?
The InChIKey is YZHOMFIJBWDXOY-CLFYSBASSA-N. The full InChI is InChI=1S/C12H19F2NO3/c1-6-12(13,14)8(2)10(16)9(7-15(3)4)11(17)18-5/h7-8H,6H2,1-5H3/b9-7-.
What are the key properties of methyl (2Z)-2-(dimethylaminomethylidene)-5,5-difluoro-4-methyl-3-oxoheptanoate?
methyl (2Z)-2-(dimethylaminomethylidene)-5,5-difluoro-4-methyl-3-oxoheptanoate has a molecular weight of 263.28 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-(dimethylaminomethylidene)-5,5-difluoro-4-methyl-3-oxoheptanoate is sourced from PubChem (CID 174615766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).