butyl 2,2-difluoro-2-quinoxalin-2-ylacetate

C14H14F2N2O2 — CID 166047484

IUPACbutyl 2,2-difluoro-2-quinoxalin-2-ylacetate
SMILESCCCCOC(=O)C(F)(F)c1cnc2ccccc2n1
InChIInChI=1S/C14H14F2N2O2/c1-2-3-8-20-13(19)14(15,16)12-9-17-10-6-4-5-7-11(10)18-12/h4-7,9H,2-3,8H2,1H3
InChIKeyCONIRKKHQIQAJA-UHFFFAOYSA-N
MW280.27 g/mol
LogP3.06
Rot. Bonds5

About butyl 2,2-difluoro-2-quinoxalin-2-ylacetate

butyl 2,2-difluoro-2-quinoxalin-2-ylacetate (PubChem CID 166047484) has the molecular formula C14H14F2N2O2 and a molecular weight of 280.27 g/mol. Its IUPAC name is butyl 2,2-difluoro-2-quinoxalin-2-ylacetate.

Molecular Properties

Compound Namebutyl 2,2-difluoro-2-quinoxalin-2-ylacetate
PubChem CID166047484
Molecular FormulaC14H14F2N2O2
Molecular Weight280.27 g/mol
Exact Mass280.10
IUPAC Namebutyl 2,2-difluoro-2-quinoxalin-2-ylacetate
SMILESCCCCOC(=O)C(F)(F)c1cnc2ccccc2n1
InChIInChI=1S/C14H14F2N2O2/c1-2-3-8-20-13(19)14(15,16)12-9-17-10-6-4-5-7-11(10)18-12/h4-7,9H,2-3,8H2,1H3
InChIKeyCONIRKKHQIQAJA-UHFFFAOYSA-N
XLogP3.06
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2,2-difluoro-2-quinoxalin-2-ylacetate?
The IUPAC name of butyl 2,2-difluoro-2-quinoxalin-2-ylacetate (CID 166047484) is butyl 2,2-difluoro-2-quinoxalin-2-ylacetate.
What is the SMILES notation for butyl 2,2-difluoro-2-quinoxalin-2-ylacetate?
The canonical SMILES for butyl 2,2-difluoro-2-quinoxalin-2-ylacetate is CCCCOC(=O)C(F)(F)c1cnc2ccccc2n1.
What is the InChIKey of butyl 2,2-difluoro-2-quinoxalin-2-ylacetate?
The InChIKey is CONIRKKHQIQAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O2/c1-2-3-8-20-13(19)14(15,16)12-9-17-10-6-4-5-7-11(10)18-12/h4-7,9H,2-3,8H2,1H3.
What are the key properties of butyl 2,2-difluoro-2-quinoxalin-2-ylacetate?
butyl 2,2-difluoro-2-quinoxalin-2-ylacetate has a molecular weight of 280.27 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,2-difluoro-2-quinoxalin-2-ylacetate is sourced from PubChem (CID 166047484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).