ethyl 3-(but-3-enylamino)-2,2-difluoropropanoate

C9H15F2NO2 — CID 165462843

IUPACethyl 3-(but-3-enylamino)-2,2-difluoropropanoate
SMILESC=CCCNCC(F)(F)C(=O)OCC
InChIInChI=1S/C9H15F2NO2/c1-3-5-6-12-7-9(10,11)8(13)14-4-2/h3,12H,1,4-7H2,2H3
InChIKeyVLWITZBTVKSJQK-UHFFFAOYSA-N
MW207.22 g/mol
LogP1.35
Rot. Bonds7

About ethyl 3-(but-3-enylamino)-2,2-difluoropropanoate

ethyl 3-(but-3-enylamino)-2,2-difluoropropanoate (PubChem CID 165462843) has the molecular formula C9H15F2NO2 and a molecular weight of 207.22 g/mol. Its IUPAC name is ethyl 3-(but-3-enylamino)-2,2-difluoropropanoate.

Molecular Properties

Compound Nameethyl 3-(but-3-enylamino)-2,2-difluoropropanoate
PubChem CID165462843
Molecular FormulaC9H15F2NO2
Molecular Weight207.22 g/mol
Exact Mass207.11
IUPAC Nameethyl 3-(but-3-enylamino)-2,2-difluoropropanoate
SMILESC=CCCNCC(F)(F)C(=O)OCC
InChIInChI=1S/C9H15F2NO2/c1-3-5-6-12-7-9(10,11)8(13)14-4-2/h3,12H,1,4-7H2,2H3
InChIKeyVLWITZBTVKSJQK-UHFFFAOYSA-N
XLogP1.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.22
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(but-3-enylamino)-2,2-difluoropropanoate?
The IUPAC name of ethyl 3-(but-3-enylamino)-2,2-difluoropropanoate (CID 165462843) is ethyl 3-(but-3-enylamino)-2,2-difluoropropanoate.
What is the SMILES notation for ethyl 3-(but-3-enylamino)-2,2-difluoropropanoate?
The canonical SMILES for ethyl 3-(but-3-enylamino)-2,2-difluoropropanoate is C=CCCNCC(F)(F)C(=O)OCC.
What is the InChIKey of ethyl 3-(but-3-enylamino)-2,2-difluoropropanoate?
The InChIKey is VLWITZBTVKSJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO2/c1-3-5-6-12-7-9(10,11)8(13)14-4-2/h3,12H,1,4-7H2,2H3.
What are the key properties of ethyl 3-(but-3-enylamino)-2,2-difluoropropanoate?
ethyl 3-(but-3-enylamino)-2,2-difluoropropanoate has a molecular weight of 207.22 g/mol, XLogP of 1.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(but-3-enylamino)-2,2-difluoropropanoate is sourced from PubChem (CID 165462843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).