[(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate

C9H7F8NO3 — CID 139567532

IUPAC[(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate
SMILESCN(CC(F)(F)F)C(=O)C(=O)OC/C(F)=C(\F)C(F)(F)F
InChIInChI=1S/C9H7F8NO3/c1-18(3-8(12,13)14)6(19)7(20)21-2-4(10)5(11)9(15,16)17/h2-3H2,1H3/b5-4+
InChIKeyDJRUCJJGHUHJNF-SNAWJCMRSA-N
MW329.14 g/mol
LogP2.26
Rot. Bonds3

About [(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate

[(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate (PubChem CID 139567532) has the molecular formula C9H7F8NO3 and a molecular weight of 329.14 g/mol. Its IUPAC name is [(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate.

Molecular Properties

Compound Name[(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate
PubChem CID139567532
Molecular FormulaC9H7F8NO3
Molecular Weight329.14 g/mol
Exact Mass329.03
IUPAC Name[(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate
SMILESCN(CC(F)(F)F)C(=O)C(=O)OC/C(F)=C(\F)C(F)(F)F
InChIInChI=1S/C9H7F8NO3/c1-18(3-8(12,13)14)6(19)7(20)21-2-4(10)5(11)9(15,16)17/h2-3H2,1H3/b5-4+
InChIKeyDJRUCJJGHUHJNF-SNAWJCMRSA-N
XLogP2.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.14
LogP ≤ 52.26
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 [(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate?
The IUPAC name of [(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate (CID 139567532) is [(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate.
What is the SMILES notation for [(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate?
The canonical SMILES for [(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate is CN(CC(F)(F)F)C(=O)C(=O)OC/C(F)=C(\F)C(F)(F)F.
What is the InChIKey of [(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate?
The InChIKey is DJRUCJJGHUHJNF-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H7F8NO3/c1-18(3-8(12,13)14)6(19)7(20)21-2-4(10)5(11)9(15,16)17/h2-3H2,1H3/b5-4+.
What are the key properties of [(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate?
[(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate has a molecular weight of 329.14 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2,3,4,4,4-pentafluorobut-2-enyl] 2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoacetate is sourced from PubChem (CID 139567532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).