methyl (2Z)-2-(diethylaminomethylidene)-4,4-difluoro-3-oxobutanoate

C10H15F2NO3 — CID 129202017

IUPACmethyl (2Z)-2-(diethylaminomethylidene)-4,4-difluoro-3-oxobutanoate
SMILESCCN(/C=C(\C(=O)OC)C(=O)C(F)F)CC
InChIInChI=1S/C10H15F2NO3/c1-4-13(5-2)6-7(10(15)16-3)8(14)9(11)12/h6,9H,4-5H2,1-3H3/b7-6-
InChIKeyNIBVBOVUBRKQKL-SREVYHEPSA-N
MW235.23 g/mol
LogP1.22
Rot. Bonds6

About methyl (2Z)-2-(diethylaminomethylidene)-4,4-difluoro-3-oxobutanoate

methyl (2Z)-2-(diethylaminomethylidene)-4,4-difluoro-3-oxobutanoate (PubChem CID 129202017) has the molecular formula C10H15F2NO3 and a molecular weight of 235.23 g/mol. Its IUPAC name is methyl (2Z)-2-(diethylaminomethylidene)-4,4-difluoro-3-oxobutanoate.

Molecular Properties

Compound Namemethyl (2Z)-2-(diethylaminomethylidene)-4,4-difluoro-3-oxobutanoate
PubChem CID129202017
Molecular FormulaC10H15F2NO3
Molecular Weight235.23 g/mol
Exact Mass235.10
IUPAC Namemethyl (2Z)-2-(diethylaminomethylidene)-4,4-difluoro-3-oxobutanoate
SMILESCCN(/C=C(\C(=O)OC)C(=O)C(F)F)CC
InChIInChI=1S/C10H15F2NO3/c1-4-13(5-2)6-7(10(15)16-3)8(14)9(11)12/h6,9H,4-5H2,1-3H3/b7-6-
InChIKeyNIBVBOVUBRKQKL-SREVYHEPSA-N
XLogP1.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.23
LogP ≤ 51.22
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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Related Compounds

methyl (2Z)-2-[(dibutylamino)methylidene]-4,4-difluoro-3-oxobutanoate
CID 71722162
2-(diethylaminomethylidene)-4,4-difluoro-3-oxobutanoic acid
CID 154634157
methyl 4,4-difluoro-2-(methoxymethylidene)-3-oxobutanoate
CID 144942473
methyl (2E)-2-(dimethylaminomethylidene)-4-methyl-3-oxopentanoate
CID 75481592
methyl (2Z)-2-(dimethylaminomethylidene)-5,5-difluoro-4-methyl-3-oxoheptanoate
CID 174615766
ethyl 2-(2,2-difluoroacetyl)pent-2-enoate
CID 91525911
methyl (3Z)-3-(dimethylaminomethylidene)-5-methyl-2,4-dioxohexanoate
CID 168980029
3-(dimethylaminomethylidene)-1,1-difluoropentane-2,4-dione
CID 126740750
methyl 2-(dimethylaminomethylidene)-5-methyl-3-oxohexanoate
CID 76640640
methyl 2-(dimethylaminomethylidene)-3-oxobutanoate
CID 53395488
methyl 5,5-difluoro-3-methyl-2,4-dioxopentanoate
CID 115353612
methyl 3-(diethylamino)-2,3,3-trifluoropropanoate
CID 134893756

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-(diethylaminomethylidene)-4,4-difluoro-3-oxobutanoate?
The IUPAC name of methyl (2Z)-2-(diethylaminomethylidene)-4,4-difluoro-3-oxobutanoate (CID 129202017) is methyl (2Z)-2-(diethylaminomethylidene)-4,4-difluoro-3-oxobutanoate.
What is the SMILES notation for methyl (2Z)-2-(diethylaminomethylidene)-4,4-difluoro-3-oxobutanoate?
The canonical SMILES for methyl (2Z)-2-(diethylaminomethylidene)-4,4-difluoro-3-oxobutanoate is CCN(/C=C(\C(=O)OC)C(=O)C(F)F)CC.
What is the InChIKey of methyl (2Z)-2-(diethylaminomethylidene)-4,4-difluoro-3-oxobutanoate?
The InChIKey is NIBVBOVUBRKQKL-SREVYHEPSA-N. The full InChI is InChI=1S/C10H15F2NO3/c1-4-13(5-2)6-7(10(15)16-3)8(14)9(11)12/h6,9H,4-5H2,1-3H3/b7-6-.
What are the key properties of methyl (2Z)-2-(diethylaminomethylidene)-4,4-difluoro-3-oxobutanoate?
methyl (2Z)-2-(diethylaminomethylidene)-4,4-difluoro-3-oxobutanoate has a molecular weight of 235.23 g/mol, XLogP of 1.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-(diethylaminomethylidene)-4,4-difluoro-3-oxobutanoate is sourced from PubChem (CID 129202017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).