methyl 4-[2,2-difluoroethyl(methyl)amino]-2-ethylbut-2-enoate

C10H17F2NO2 — CID 104871011

IUPACmethyl 4-[2,2-difluoroethyl(methyl)amino]-2-ethylbut-2-enoate
SMILESCCC(=CCN(C)CC(F)F)C(=O)OC
InChIInChI=1S/C10H17F2NO2/c1-4-8(10(14)15-3)5-6-13(2)7-9(11)12/h5,9H,4,6-7H2,1-3H3
InChIKeyGVGSXQGNAZDOKN-UHFFFAOYSA-N
MW221.25 g/mol
LogP1.69
Rot. Bonds6

About methyl 4-[2,2-difluoroethyl(methyl)amino]-2-ethylbut-2-enoate

methyl 4-[2,2-difluoroethyl(methyl)amino]-2-ethylbut-2-enoate (PubChem CID 104871011) has the molecular formula C10H17F2NO2 and a molecular weight of 221.25 g/mol. Its IUPAC name is methyl 4-[2,2-difluoroethyl(methyl)amino]-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[2,2-difluoroethyl(methyl)amino]-2-ethylbut-2-enoate
PubChem CID104871011
Molecular FormulaC10H17F2NO2
Molecular Weight221.25 g/mol
Exact Mass221.12
IUPAC Namemethyl 4-[2,2-difluoroethyl(methyl)amino]-2-ethylbut-2-enoate
SMILESCCC(=CCN(C)CC(F)F)C(=O)OC
InChIInChI=1S/C10H17F2NO2/c1-4-8(10(14)15-3)5-6-13(2)7-9(11)12/h5,9H,4,6-7H2,1-3H3
InChIKeyGVGSXQGNAZDOKN-UHFFFAOYSA-N
XLogP1.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,2-difluoroethyl(methyl)amino]-2-ethylbut-2-enoate?
The IUPAC name of methyl 4-[2,2-difluoroethyl(methyl)amino]-2-ethylbut-2-enoate (CID 104871011) is methyl 4-[2,2-difluoroethyl(methyl)amino]-2-ethylbut-2-enoate.
What is the SMILES notation for methyl 4-[2,2-difluoroethyl(methyl)amino]-2-ethylbut-2-enoate?
The canonical SMILES for methyl 4-[2,2-difluoroethyl(methyl)amino]-2-ethylbut-2-enoate is CCC(=CCN(C)CC(F)F)C(=O)OC.
What is the InChIKey of methyl 4-[2,2-difluoroethyl(methyl)amino]-2-ethylbut-2-enoate?
The InChIKey is GVGSXQGNAZDOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2NO2/c1-4-8(10(14)15-3)5-6-13(2)7-9(11)12/h5,9H,4,6-7H2,1-3H3.
What are the key properties of methyl 4-[2,2-difluoroethyl(methyl)amino]-2-ethylbut-2-enoate?
methyl 4-[2,2-difluoroethyl(methyl)amino]-2-ethylbut-2-enoate has a molecular weight of 221.25 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,2-difluoroethyl(methyl)amino]-2-ethylbut-2-enoate is sourced from PubChem (CID 104871011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).