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

C9H15F2NO2 — CID 103260422

IUPACmethyl 4-(2,2-difluoroethylamino)-2-ethylbut-2-enoate
SMILESCCC(=CCNCC(F)F)C(=O)OC
InChIInChI=1S/C9H15F2NO2/c1-3-7(9(13)14-2)4-5-12-6-8(10)11/h4,8,12H,3,5-6H2,1-2H3
InChIKeyLCRRKOMQPADFOX-UHFFFAOYSA-N
MW207.22 g/mol
LogP1.35
Rot. Bonds6

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

methyl 4-(2,2-difluoroethylamino)-2-ethylbut-2-enoate (PubChem CID 103260422) has the molecular formula C9H15F2NO2 and a molecular weight of 207.22 g/mol. Its IUPAC name is methyl 4-(2,2-difluoroethylamino)-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(2,2-difluoroethylamino)-2-ethylbut-2-enoate
PubChem CID103260422
Molecular FormulaC9H15F2NO2
Molecular Weight207.22 g/mol
Exact Mass207.11
IUPAC Namemethyl 4-(2,2-difluoroethylamino)-2-ethylbut-2-enoate
SMILESCCC(=CCNCC(F)F)C(=O)OC
InChIInChI=1S/C9H15F2NO2/c1-3-7(9(13)14-2)4-5-12-6-8(10)11/h4,8,12H,3,5-6H2,1-2H3
InChIKeyLCRRKOMQPADFOX-UHFFFAOYSA-N
XLogP1.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.22
LogP ≤ 51.35
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-ethylbut-2-enoate?
The IUPAC name of methyl 4-(2,2-difluoroethylamino)-2-ethylbut-2-enoate (CID 103260422) is methyl 4-(2,2-difluoroethylamino)-2-ethylbut-2-enoate.
What is the SMILES notation for methyl 4-(2,2-difluoroethylamino)-2-ethylbut-2-enoate?
The canonical SMILES for methyl 4-(2,2-difluoroethylamino)-2-ethylbut-2-enoate is CCC(=CCNCC(F)F)C(=O)OC.
What is the InChIKey of methyl 4-(2,2-difluoroethylamino)-2-ethylbut-2-enoate?
The InChIKey is LCRRKOMQPADFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO2/c1-3-7(9(13)14-2)4-5-12-6-8(10)11/h4,8,12H,3,5-6H2,1-2H3.
What are the key properties of methyl 4-(2,2-difluoroethylamino)-2-ethylbut-2-enoate?
methyl 4-(2,2-difluoroethylamino)-2-ethylbut-2-enoate has a molecular weight of 207.22 g/mol, XLogP of 1.35, 6 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-ethylbut-2-enoate is sourced from PubChem (CID 103260422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).