5,5,5-trifluoro-3-methyl-2-(methylamino)pent-2-enoate

C7H9F3NO2- — CID 154318378

IUPAC5,5,5-trifluoro-3-methyl-2-(methylamino)pent-2-enoate
SMILESCNC(C(=O)[O-])=C(C)CC(F)(F)F
InChIInChI=1S/C7H10F3NO2/c1-4(3-7(8,9)10)5(11-2)6(12)13/h11H,3H2,1-2H3,(H,12,13)/p-1
InChIKeyYQAYTXYJEWXQKH-UHFFFAOYSA-M
MW196.15 g/mol
LogP0.18
Rot. Bonds3

About 5,5,5-trifluoro-3-methyl-2-(methylamino)pent-2-enoate

5,5,5-trifluoro-3-methyl-2-(methylamino)pent-2-enoate (PubChem CID 154318378) has the molecular formula C7H9F3NO2- and a molecular weight of 196.15 g/mol. Its IUPAC name is 5,5,5-trifluoro-3-methyl-2-(methylamino)pent-2-enoate.

Molecular Properties

Compound Name5,5,5-trifluoro-3-methyl-2-(methylamino)pent-2-enoate
PubChem CID154318378
Molecular FormulaC7H9F3NO2-
Molecular Weight196.15 g/mol
Exact Mass196.06
IUPAC Name5,5,5-trifluoro-3-methyl-2-(methylamino)pent-2-enoate
SMILESCNC(C(=O)[O-])=C(C)CC(F)(F)F
InChIInChI=1S/C7H10F3NO2/c1-4(3-7(8,9)10)5(11-2)6(12)13/h11H,3H2,1-2H3,(H,12,13)/p-1
InChIKeyYQAYTXYJEWXQKH-UHFFFAOYSA-M
XLogP0.18
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.15
LogP ≤ 50.18
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 5,5,5-trifluoro-3-methyl-2-(methylamino)pent-2-enoate?
The IUPAC name of 5,5,5-trifluoro-3-methyl-2-(methylamino)pent-2-enoate (CID 154318378) is 5,5,5-trifluoro-3-methyl-2-(methylamino)pent-2-enoate.
What is the SMILES notation for 5,5,5-trifluoro-3-methyl-2-(methylamino)pent-2-enoate?
The canonical SMILES for 5,5,5-trifluoro-3-methyl-2-(methylamino)pent-2-enoate is CNC(C(=O)[O-])=C(C)CC(F)(F)F.
What is the InChIKey of 5,5,5-trifluoro-3-methyl-2-(methylamino)pent-2-enoate?
The InChIKey is YQAYTXYJEWXQKH-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H10F3NO2/c1-4(3-7(8,9)10)5(11-2)6(12)13/h11H,3H2,1-2H3,(H,12,13)/p-1.
What are the key properties of 5,5,5-trifluoro-3-methyl-2-(methylamino)pent-2-enoate?
5,5,5-trifluoro-3-methyl-2-(methylamino)pent-2-enoate has a molecular weight of 196.15 g/mol, XLogP of 0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-3-methyl-2-(methylamino)pent-2-enoate is sourced from PubChem (CID 154318378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).