methyl 4-(2,2-difluoroethylamino)-2-methylbut-2-enoate

C8H13F2NO2 — CID 103260447

IUPACmethyl 4-(2,2-difluoroethylamino)-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCNCC(F)F
InChIInChI=1S/C8H13F2NO2/c1-6(8(12)13-2)3-4-11-5-7(9)10/h3,7,11H,4-5H2,1-2H3
InChIKeyXPRXWTMCZOAPAL-UHFFFAOYSA-N
MW193.19 g/mol
LogP0.96
Rot. Bonds5

About methyl 4-(2,2-difluoroethylamino)-2-methylbut-2-enoate

methyl 4-(2,2-difluoroethylamino)-2-methylbut-2-enoate (PubChem CID 103260447) has the molecular formula C8H13F2NO2 and a molecular weight of 193.19 g/mol. Its IUPAC name is methyl 4-(2,2-difluoroethylamino)-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(2,2-difluoroethylamino)-2-methylbut-2-enoate
PubChem CID103260447
Molecular FormulaC8H13F2NO2
Molecular Weight193.19 g/mol
Exact Mass193.09
IUPAC Namemethyl 4-(2,2-difluoroethylamino)-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCNCC(F)F
InChIInChI=1S/C8H13F2NO2/c1-6(8(12)13-2)3-4-11-5-7(9)10/h3,7,11H,4-5H2,1-2H3
InChIKeyXPRXWTMCZOAPAL-UHFFFAOYSA-N
XLogP0.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.19
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 4-(2,2-difluoroethylamino)-2-methylbut-2-enoate?
The IUPAC name of methyl 4-(2,2-difluoroethylamino)-2-methylbut-2-enoate (CID 103260447) is methyl 4-(2,2-difluoroethylamino)-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-(2,2-difluoroethylamino)-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-(2,2-difluoroethylamino)-2-methylbut-2-enoate is COC(=O)C(C)=CCNCC(F)F.
What is the InChIKey of methyl 4-(2,2-difluoroethylamino)-2-methylbut-2-enoate?
The InChIKey is XPRXWTMCZOAPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO2/c1-6(8(12)13-2)3-4-11-5-7(9)10/h3,7,11H,4-5H2,1-2H3.
What are the key properties of methyl 4-(2,2-difluoroethylamino)-2-methylbut-2-enoate?
methyl 4-(2,2-difluoroethylamino)-2-methylbut-2-enoate has a molecular weight of 193.19 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,2-difluoroethylamino)-2-methylbut-2-enoate is sourced from PubChem (CID 103260447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).