3,3-difluoroprop-2-enyl 2-(diethylamino)-2-oxoacetate

C9H13F2NO3 — CID 139567534

IUPAC3,3-difluoroprop-2-enyl 2-(diethylamino)-2-oxoacetate
SMILESCCN(CC)C(=O)C(=O)OCC=C(F)F
InChIInChI=1S/C9H13F2NO3/c1-3-12(4-2)8(13)9(14)15-6-5-7(10)11/h5H,3-4,6H2,1-2H3
InChIKeyYHVQQPBRBCGVEJ-UHFFFAOYSA-N
MW221.20 g/mol
LogP1.18
Rot. Bonds4

About 3,3-difluoroprop-2-enyl 2-(diethylamino)-2-oxoacetate

3,3-difluoroprop-2-enyl 2-(diethylamino)-2-oxoacetate (PubChem CID 139567534) has the molecular formula C9H13F2NO3 and a molecular weight of 221.20 g/mol. Its IUPAC name is 3,3-difluoroprop-2-enyl 2-(diethylamino)-2-oxoacetate.

Molecular Properties

Compound Name3,3-difluoroprop-2-enyl 2-(diethylamino)-2-oxoacetate
PubChem CID139567534
Molecular FormulaC9H13F2NO3
Molecular Weight221.20 g/mol
Exact Mass221.09
IUPAC Name3,3-difluoroprop-2-enyl 2-(diethylamino)-2-oxoacetate
SMILESCCN(CC)C(=O)C(=O)OCC=C(F)F
InChIInChI=1S/C9H13F2NO3/c1-3-12(4-2)8(13)9(14)15-6-5-7(10)11/h5H,3-4,6H2,1-2H3
InChIKeyYHVQQPBRBCGVEJ-UHFFFAOYSA-N
XLogP1.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.20
LogP ≤ 51.18
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 3,3-difluoroprop-2-enyl 2-(diethylamino)-2-oxoacetate?
The IUPAC name of 3,3-difluoroprop-2-enyl 2-(diethylamino)-2-oxoacetate (CID 139567534) is 3,3-difluoroprop-2-enyl 2-(diethylamino)-2-oxoacetate.
What is the SMILES notation for 3,3-difluoroprop-2-enyl 2-(diethylamino)-2-oxoacetate?
The canonical SMILES for 3,3-difluoroprop-2-enyl 2-(diethylamino)-2-oxoacetate is CCN(CC)C(=O)C(=O)OCC=C(F)F.
What is the InChIKey of 3,3-difluoroprop-2-enyl 2-(diethylamino)-2-oxoacetate?
The InChIKey is YHVQQPBRBCGVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO3/c1-3-12(4-2)8(13)9(14)15-6-5-7(10)11/h5H,3-4,6H2,1-2H3.
What are the key properties of 3,3-difluoroprop-2-enyl 2-(diethylamino)-2-oxoacetate?
3,3-difluoroprop-2-enyl 2-(diethylamino)-2-oxoacetate has a molecular weight of 221.20 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoroprop-2-enyl 2-(diethylamino)-2-oxoacetate is sourced from PubChem (CID 139567534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).