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

C6H8F3NO2 — CID 103235323

IUPACmethyl (E)-3-(2,2,2-trifluoroethylamino)prop-2-enoate
SMILESCOC(=O)/C=C/NCC(F)(F)F
InChIInChI=1S/C6H8F3NO2/c1-12-5(11)2-3-10-4-6(7,8)9/h2-3,10H,4H2,1H3/b3-2+
InChIKeySUHITHQKVKASAH-NSCUHMNNSA-N
MW183.13 g/mol
LogP0.82
Rot. Bonds3

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

methyl (E)-3-(2,2,2-trifluoroethylamino)prop-2-enoate (PubChem CID 103235323) has the molecular formula C6H8F3NO2 and a molecular weight of 183.13 g/mol. Its IUPAC name is methyl (E)-3-(2,2,2-trifluoroethylamino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2,2,2-trifluoroethylamino)prop-2-enoate
PubChem CID103235323
Molecular FormulaC6H8F3NO2
Molecular Weight183.13 g/mol
Exact Mass183.05
IUPAC Namemethyl (E)-3-(2,2,2-trifluoroethylamino)prop-2-enoate
SMILESCOC(=O)/C=C/NCC(F)(F)F
InChIInChI=1S/C6H8F3NO2/c1-12-5(11)2-3-10-4-6(7,8)9/h2-3,10H,4H2,1H3/b3-2+
InChIKeySUHITHQKVKASAH-NSCUHMNNSA-N
XLogP0.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.13
LogP ≤ 50.82
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-(2,2,2-trifluoroethylamino)prop-2-enoate?
The IUPAC name of methyl (E)-3-(2,2,2-trifluoroethylamino)prop-2-enoate (CID 103235323) is methyl (E)-3-(2,2,2-trifluoroethylamino)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2,2,2-trifluoroethylamino)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(2,2,2-trifluoroethylamino)prop-2-enoate is COC(=O)/C=C/NCC(F)(F)F.
What is the InChIKey of methyl (E)-3-(2,2,2-trifluoroethylamino)prop-2-enoate?
The InChIKey is SUHITHQKVKASAH-NSCUHMNNSA-N. The full InChI is InChI=1S/C6H8F3NO2/c1-12-5(11)2-3-10-4-6(7,8)9/h2-3,10H,4H2,1H3/b3-2+.
What are the key properties of methyl (E)-3-(2,2,2-trifluoroethylamino)prop-2-enoate?
methyl (E)-3-(2,2,2-trifluoroethylamino)prop-2-enoate has a molecular weight of 183.13 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2,2,2-trifluoroethylamino)prop-2-enoate is sourced from PubChem (CID 103235323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).