3-fluoroprop-2-ynyl 2-(diethylamino)-2-oxoacetate

C9H12FNO3 — CID 139567727

IUPAC3-fluoroprop-2-ynyl 2-(diethylamino)-2-oxoacetate
SMILESCCN(CC)C(=O)C(=O)OCC#CF
InChIInChI=1S/C9H12FNO3/c1-3-11(4-2)8(12)9(13)14-7-5-6-10/h3-4,7H2,1-2H3
InChIKeyZSEQZQXLJKSOHV-UHFFFAOYSA-N
MW201.20 g/mol
LogP0.33
Rot. Bonds3

About 3-fluoroprop-2-ynyl 2-(diethylamino)-2-oxoacetate

3-fluoroprop-2-ynyl 2-(diethylamino)-2-oxoacetate (PubChem CID 139567727) has the molecular formula C9H12FNO3 and a molecular weight of 201.20 g/mol. Its IUPAC name is 3-fluoroprop-2-ynyl 2-(diethylamino)-2-oxoacetate.

Molecular Properties

Compound Name3-fluoroprop-2-ynyl 2-(diethylamino)-2-oxoacetate
PubChem CID139567727
Molecular FormulaC9H12FNO3
Molecular Weight201.20 g/mol
Exact Mass201.08
IUPAC Name3-fluoroprop-2-ynyl 2-(diethylamino)-2-oxoacetate
SMILESCCN(CC)C(=O)C(=O)OCC#CF
InChIInChI=1S/C9H12FNO3/c1-3-11(4-2)8(12)9(13)14-7-5-6-10/h3-4,7H2,1-2H3
InChIKeyZSEQZQXLJKSOHV-UHFFFAOYSA-N
XLogP0.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.20
LogP ≤ 50.33
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 3-fluoroprop-2-ynyl 2-(diethylamino)-2-oxoacetate?
The IUPAC name of 3-fluoroprop-2-ynyl 2-(diethylamino)-2-oxoacetate (CID 139567727) is 3-fluoroprop-2-ynyl 2-(diethylamino)-2-oxoacetate.
What is the SMILES notation for 3-fluoroprop-2-ynyl 2-(diethylamino)-2-oxoacetate?
The canonical SMILES for 3-fluoroprop-2-ynyl 2-(diethylamino)-2-oxoacetate is CCN(CC)C(=O)C(=O)OCC#CF.
What is the InChIKey of 3-fluoroprop-2-ynyl 2-(diethylamino)-2-oxoacetate?
The InChIKey is ZSEQZQXLJKSOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNO3/c1-3-11(4-2)8(12)9(13)14-7-5-6-10/h3-4,7H2,1-2H3.
What are the key properties of 3-fluoroprop-2-ynyl 2-(diethylamino)-2-oxoacetate?
3-fluoroprop-2-ynyl 2-(diethylamino)-2-oxoacetate has a molecular weight of 201.20 g/mol, XLogP of 0.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoroprop-2-ynyl 2-(diethylamino)-2-oxoacetate is sourced from PubChem (CID 139567727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).