ethyl 2-amino-5,6-difluoro-1,3-dihydroindene-2-carboxylate

C12H13F2NO2 — CID 39977428

IUPACethyl 2-amino-5,6-difluoro-1,3-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1(N)Cc2cc(F)c(F)cc2C1
InChIInChI=1S/C12H13F2NO2/c1-2-17-11(16)12(15)5-7-3-9(13)10(14)4-8(7)6-12/h3-4H,2,5-6,15H2,1H3
InChIKeyXNJILSPXWDWBQP-UHFFFAOYSA-N
MW241.24 g/mol
LogP1.32
Rot. Bonds2

About ethyl 2-amino-5,6-difluoro-1,3-dihydroindene-2-carboxylate

ethyl 2-amino-5,6-difluoro-1,3-dihydroindene-2-carboxylate (PubChem CID 39977428) has the molecular formula C12H13F2NO2 and a molecular weight of 241.24 g/mol. Its IUPAC name is ethyl 2-amino-5,6-difluoro-1,3-dihydroindene-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-5,6-difluoro-1,3-dihydroindene-2-carboxylate
PubChem CID39977428
Molecular FormulaC12H13F2NO2
Molecular Weight241.24 g/mol
Exact Mass241.09
IUPAC Nameethyl 2-amino-5,6-difluoro-1,3-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1(N)Cc2cc(F)c(F)cc2C1
InChIInChI=1S/C12H13F2NO2/c1-2-17-11(16)12(15)5-7-3-9(13)10(14)4-8(7)6-12/h3-4H,2,5-6,15H2,1H3
InChIKeyXNJILSPXWDWBQP-UHFFFAOYSA-N
XLogP1.32
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5,6-difluoro-1,3-dihydroindene-2-carboxylate?
The IUPAC name of ethyl 2-amino-5,6-difluoro-1,3-dihydroindene-2-carboxylate (CID 39977428) is ethyl 2-amino-5,6-difluoro-1,3-dihydroindene-2-carboxylate.
What is the SMILES notation for ethyl 2-amino-5,6-difluoro-1,3-dihydroindene-2-carboxylate?
The canonical SMILES for ethyl 2-amino-5,6-difluoro-1,3-dihydroindene-2-carboxylate is CCOC(=O)C1(N)Cc2cc(F)c(F)cc2C1.
What is the InChIKey of ethyl 2-amino-5,6-difluoro-1,3-dihydroindene-2-carboxylate?
The InChIKey is XNJILSPXWDWBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO2/c1-2-17-11(16)12(15)5-7-3-9(13)10(14)4-8(7)6-12/h3-4H,2,5-6,15H2,1H3.
What are the key properties of ethyl 2-amino-5,6-difluoro-1,3-dihydroindene-2-carboxylate?
ethyl 2-amino-5,6-difluoro-1,3-dihydroindene-2-carboxylate has a molecular weight of 241.24 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5,6-difluoro-1,3-dihydroindene-2-carboxylate is sourced from PubChem (CID 39977428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).