2-fluoroprop-2-enyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate

C9H8F7NO3 — CID 139567596

IUPAC2-fluoroprop-2-enyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate
SMILESC=C(F)COC(=O)C(=O)N(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C9H8F7NO3/c1-5(10)2-20-7(19)6(18)17(3-8(11,12)13)4-9(14,15)16/h1-4H2
InChIKeyIIIGHNGBIYJVEN-UHFFFAOYSA-N
MW311.15 g/mol
LogP1.97
Rot. Bonds4

About 2-fluoroprop-2-enyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate

2-fluoroprop-2-enyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate (PubChem CID 139567596) has the molecular formula C9H8F7NO3 and a molecular weight of 311.15 g/mol. Its IUPAC name is 2-fluoroprop-2-enyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate.

Molecular Properties

Compound Name2-fluoroprop-2-enyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate
PubChem CID139567596
Molecular FormulaC9H8F7NO3
Molecular Weight311.15 g/mol
Exact Mass311.04
IUPAC Name2-fluoroprop-2-enyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate
SMILESC=C(F)COC(=O)C(=O)N(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C9H8F7NO3/c1-5(10)2-20-7(19)6(18)17(3-8(11,12)13)4-9(14,15)16/h1-4H2
InChIKeyIIIGHNGBIYJVEN-UHFFFAOYSA-N
XLogP1.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.15
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoroprop-2-enyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate?
The IUPAC name of 2-fluoroprop-2-enyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate (CID 139567596) is 2-fluoroprop-2-enyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate.
What is the SMILES notation for 2-fluoroprop-2-enyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate?
The canonical SMILES for 2-fluoroprop-2-enyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate is C=C(F)COC(=O)C(=O)N(CC(F)(F)F)CC(F)(F)F.
What is the InChIKey of 2-fluoroprop-2-enyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate?
The InChIKey is IIIGHNGBIYJVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F7NO3/c1-5(10)2-20-7(19)6(18)17(3-8(11,12)13)4-9(14,15)16/h1-4H2.
What are the key properties of 2-fluoroprop-2-enyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate?
2-fluoroprop-2-enyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate has a molecular weight of 311.15 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroprop-2-enyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate is sourced from PubChem (CID 139567596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).