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

C7H10F3NO2 — CID 103250351

IUPACmethyl (E)-3-(3,3,3-trifluoropropylamino)prop-2-enoate
SMILESCOC(=O)/C=C/NCCC(F)(F)F
InChIInChI=1S/C7H10F3NO2/c1-13-6(12)2-4-11-5-3-7(8,9)10/h2,4,11H,3,5H2,1H3/b4-2+
InChIKeyIYJJSJPOAXEJGL-DUXPYHPUSA-N
MW197.16 g/mol
LogP1.22
Rot. Bonds4

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

methyl (E)-3-(3,3,3-trifluoropropylamino)prop-2-enoate (PubChem CID 103250351) has the molecular formula C7H10F3NO2 and a molecular weight of 197.16 g/mol. Its IUPAC name is methyl (E)-3-(3,3,3-trifluoropropylamino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(3,3,3-trifluoropropylamino)prop-2-enoate
PubChem CID103250351
Molecular FormulaC7H10F3NO2
Molecular Weight197.16 g/mol
Exact Mass197.07
IUPAC Namemethyl (E)-3-(3,3,3-trifluoropropylamino)prop-2-enoate
SMILESCOC(=O)/C=C/NCCC(F)(F)F
InChIInChI=1S/C7H10F3NO2/c1-13-6(12)2-4-11-5-3-7(8,9)10/h2,4,11H,3,5H2,1H3/b4-2+
InChIKeyIYJJSJPOAXEJGL-DUXPYHPUSA-N
XLogP1.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.16
LogP ≤ 51.22
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 (E)-3-(3,3,3-trifluoropropylamino)prop-2-enoate?
The IUPAC name of methyl (E)-3-(3,3,3-trifluoropropylamino)prop-2-enoate (CID 103250351) is methyl (E)-3-(3,3,3-trifluoropropylamino)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(3,3,3-trifluoropropylamino)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(3,3,3-trifluoropropylamino)prop-2-enoate is COC(=O)/C=C/NCCC(F)(F)F.
What is the InChIKey of methyl (E)-3-(3,3,3-trifluoropropylamino)prop-2-enoate?
The InChIKey is IYJJSJPOAXEJGL-DUXPYHPUSA-N. The full InChI is InChI=1S/C7H10F3NO2/c1-13-6(12)2-4-11-5-3-7(8,9)10/h2,4,11H,3,5H2,1H3/b4-2+.
What are the key properties of methyl (E)-3-(3,3,3-trifluoropropylamino)prop-2-enoate?
methyl (E)-3-(3,3,3-trifluoropropylamino)prop-2-enoate has a molecular weight of 197.16 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(3,3,3-trifluoropropylamino)prop-2-enoate is sourced from PubChem (CID 103250351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).