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

C7H9F4NO2 — CID 106294338

IUPACmethyl (E)-3-(2,2,3,3-tetrafluoropropylamino)prop-2-enoate
SMILESCOC(=O)/C=C/NCC(F)(F)C(F)F
InChIInChI=1S/C7H9F4NO2/c1-14-5(13)2-3-12-4-7(10,11)6(8)9/h2-3,6,12H,4H2,1H3/b3-2+
InChIKeyMVNRWDIUYBQHTG-NSCUHMNNSA-N
MW215.15 g/mol
LogP1.16
Rot. Bonds5

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

methyl (E)-3-(2,2,3,3-tetrafluoropropylamino)prop-2-enoate (PubChem CID 106294338) has the molecular formula C7H9F4NO2 and a molecular weight of 215.15 g/mol. Its IUPAC name is methyl (E)-3-(2,2,3,3-tetrafluoropropylamino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2,2,3,3-tetrafluoropropylamino)prop-2-enoate
PubChem CID106294338
Molecular FormulaC7H9F4NO2
Molecular Weight215.15 g/mol
Exact Mass215.06
IUPAC Namemethyl (E)-3-(2,2,3,3-tetrafluoropropylamino)prop-2-enoate
SMILESCOC(=O)/C=C/NCC(F)(F)C(F)F
InChIInChI=1S/C7H9F4NO2/c1-14-5(13)2-3-12-4-7(10,11)6(8)9/h2-3,6,12H,4H2,1H3/b3-2+
InChIKeyMVNRWDIUYBQHTG-NSCUHMNNSA-N
XLogP1.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.15
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(2,2,3,3-tetrafluoropropylamino)prop-2-enoate?
The IUPAC name of methyl (E)-3-(2,2,3,3-tetrafluoropropylamino)prop-2-enoate (CID 106294338) is methyl (E)-3-(2,2,3,3-tetrafluoropropylamino)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2,2,3,3-tetrafluoropropylamino)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(2,2,3,3-tetrafluoropropylamino)prop-2-enoate is COC(=O)/C=C/NCC(F)(F)C(F)F.
What is the InChIKey of methyl (E)-3-(2,2,3,3-tetrafluoropropylamino)prop-2-enoate?
The InChIKey is MVNRWDIUYBQHTG-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H9F4NO2/c1-14-5(13)2-3-12-4-7(10,11)6(8)9/h2-3,6,12H,4H2,1H3/b3-2+.
What are the key properties of methyl (E)-3-(2,2,3,3-tetrafluoropropylamino)prop-2-enoate?
methyl (E)-3-(2,2,3,3-tetrafluoropropylamino)prop-2-enoate has a molecular weight of 215.15 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2,2,3,3-tetrafluoropropylamino)prop-2-enoate is sourced from PubChem (CID 106294338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).