prop-2-ynyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate

C9H7F6NO3 — CID 139567556

IUPACprop-2-ynyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate
SMILESC#CCOC(=O)C(=O)N(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C9H7F6NO3/c1-2-3-19-7(18)6(17)16(4-8(10,11)12)5-9(13,14)15/h1H,3-5H2
InChIKeyFDRAYZOSLAVXFO-UHFFFAOYSA-N
MW291.15 g/mol
LogP1.12
Rot. Bonds3

About prop-2-ynyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate

prop-2-ynyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate (PubChem CID 139567556) has the molecular formula C9H7F6NO3 and a molecular weight of 291.15 g/mol. Its IUPAC name is prop-2-ynyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate.

Molecular Properties

Compound Nameprop-2-ynyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate
PubChem CID139567556
Molecular FormulaC9H7F6NO3
Molecular Weight291.15 g/mol
Exact Mass291.03
IUPAC Nameprop-2-ynyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate
SMILESC#CCOC(=O)C(=O)N(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C9H7F6NO3/c1-2-3-19-7(18)6(17)16(4-8(10,11)12)5-9(13,14)15/h1H,3-5H2
InChIKeyFDRAYZOSLAVXFO-UHFFFAOYSA-N
XLogP1.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.15
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate?
The IUPAC name of prop-2-ynyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate (CID 139567556) is prop-2-ynyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate.
What is the SMILES notation for prop-2-ynyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate?
The canonical SMILES for prop-2-ynyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate is C#CCOC(=O)C(=O)N(CC(F)(F)F)CC(F)(F)F.
What is the InChIKey of prop-2-ynyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate?
The InChIKey is FDRAYZOSLAVXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F6NO3/c1-2-3-19-7(18)6(17)16(4-8(10,11)12)5-9(13,14)15/h1H,3-5H2.
What are the key properties of prop-2-ynyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate?
prop-2-ynyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate has a molecular weight of 291.15 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-[bis(2,2,2-trifluoroethyl)amino]-2-oxoacetate is sourced from PubChem (CID 139567556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).