methyl (E)-3-(2,2-difluoroethylamino)prop-2-enoate

C6H9F2NO2 — CID 103260435

IUPACmethyl (E)-3-(2,2-difluoroethylamino)prop-2-enoate
SMILESCOC(=O)/C=C/NCC(F)F
InChIInChI=1S/C6H9F2NO2/c1-11-6(10)2-3-9-4-5(7)8/h2-3,5,9H,4H2,1H3/b3-2+
InChIKeyNKQUBXGQIDJCMU-NSCUHMNNSA-N
MW165.14 g/mol
LogP0.53
Rot. Bonds4

About methyl (E)-3-(2,2-difluoroethylamino)prop-2-enoate

methyl (E)-3-(2,2-difluoroethylamino)prop-2-enoate (PubChem CID 103260435) has the molecular formula C6H9F2NO2 and a molecular weight of 165.14 g/mol. Its IUPAC name is methyl (E)-3-(2,2-difluoroethylamino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2,2-difluoroethylamino)prop-2-enoate
PubChem CID103260435
Molecular FormulaC6H9F2NO2
Molecular Weight165.14 g/mol
Exact Mass165.06
IUPAC Namemethyl (E)-3-(2,2-difluoroethylamino)prop-2-enoate
SMILESCOC(=O)/C=C/NCC(F)F
InChIInChI=1S/C6H9F2NO2/c1-11-6(10)2-3-9-4-5(7)8/h2-3,5,9H,4H2,1H3/b3-2+
InChIKeyNKQUBXGQIDJCMU-NSCUHMNNSA-N
XLogP0.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.14
LogP ≤ 50.53
H-Bond Donors ≤ 51
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 (E)-3-(2,2-difluoroethylamino)prop-2-enoate?
The IUPAC name of methyl (E)-3-(2,2-difluoroethylamino)prop-2-enoate (CID 103260435) is methyl (E)-3-(2,2-difluoroethylamino)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2,2-difluoroethylamino)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(2,2-difluoroethylamino)prop-2-enoate is COC(=O)/C=C/NCC(F)F.
What is the InChIKey of methyl (E)-3-(2,2-difluoroethylamino)prop-2-enoate?
The InChIKey is NKQUBXGQIDJCMU-NSCUHMNNSA-N. The full InChI is InChI=1S/C6H9F2NO2/c1-11-6(10)2-3-9-4-5(7)8/h2-3,5,9H,4H2,1H3/b3-2+.
What are the key properties of methyl (E)-3-(2,2-difluoroethylamino)prop-2-enoate?
methyl (E)-3-(2,2-difluoroethylamino)prop-2-enoate has a molecular weight of 165.14 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2,2-difluoroethylamino)prop-2-enoate is sourced from PubChem (CID 103260435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).