ethyl 3-amino-5,5-difluoro-6,7-dihydro-4H-1-benzofuran-2-carboxylate

C11H13F2NO3 — CID 138110167

IUPACethyl 3-amino-5,5-difluoro-6,7-dihydro-4H-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2c(c1N)CC(F)(F)CC2
InChIInChI=1S/C11H13F2NO3/c1-2-16-10(15)9-8(14)6-5-11(12,13)4-3-7(6)17-9/h2-5,14H2,1H3
InChIKeyWGADHCHKKHSICO-UHFFFAOYSA-N
MW245.22 g/mol
LogP2.16
Rot. Bonds2

About ethyl 3-amino-5,5-difluoro-6,7-dihydro-4H-1-benzofuran-2-carboxylate

ethyl 3-amino-5,5-difluoro-6,7-dihydro-4H-1-benzofuran-2-carboxylate (PubChem CID 138110167) has the molecular formula C11H13F2NO3 and a molecular weight of 245.22 g/mol. Its IUPAC name is ethyl 3-amino-5,5-difluoro-6,7-dihydro-4H-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5,5-difluoro-6,7-dihydro-4H-1-benzofuran-2-carboxylate
PubChem CID138110167
Molecular FormulaC11H13F2NO3
Molecular Weight245.22 g/mol
Exact Mass245.09
IUPAC Nameethyl 3-amino-5,5-difluoro-6,7-dihydro-4H-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2c(c1N)CC(F)(F)CC2
InChIInChI=1S/C11H13F2NO3/c1-2-16-10(15)9-8(14)6-5-11(12,13)4-3-7(6)17-9/h2-5,14H2,1H3
InChIKeyWGADHCHKKHSICO-UHFFFAOYSA-N
XLogP2.16
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-amino-6,6-difluoro-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
CID 71530536
2,5-bis(ethoxycarbonyl)furan-3,4-diolate
CID 3453861
2-(3-ethoxycarbonyl-5,5-difluoro-6,7-dihydro-4H-indazol-1-yl)acetic acid
CID 146597722
ethyl 2-amino-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate
CID 7116138
ethyl 3-amino-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylate
CID 666542
ethyl 3-amino-12,12-dimethyl-8-propan-2-yl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxylate
CID 666164
ethyl 6,6-difluoro-5,7-dihydrocyclopenta[b]pyridine-4-carboxylate
CID 171446396
ethyl 6-oxo-3-propylpyran-2-carboxylate
CID 164685051
ethyl 3-(difluoromethyl)-5-(hydroxymethylidene)-4-oxo-6,7-dihydro-1-benzofuran-2-carboxylate
CID 156790584
diethyl 4-methyl-5-propanoylfuran-2,3-dicarboxylate
CID 101470289
diethyl 6-oxopyran-2,3-dicarboxylate
CID 102229708
ethyl 4-amino-3,5-difluorobenzoate
CID 90041574

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5,5-difluoro-6,7-dihydro-4H-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 3-amino-5,5-difluoro-6,7-dihydro-4H-1-benzofuran-2-carboxylate (CID 138110167) is ethyl 3-amino-5,5-difluoro-6,7-dihydro-4H-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-5,5-difluoro-6,7-dihydro-4H-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 3-amino-5,5-difluoro-6,7-dihydro-4H-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2c(c1N)CC(F)(F)CC2.
What is the InChIKey of ethyl 3-amino-5,5-difluoro-6,7-dihydro-4H-1-benzofuran-2-carboxylate?
The InChIKey is WGADHCHKKHSICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO3/c1-2-16-10(15)9-8(14)6-5-11(12,13)4-3-7(6)17-9/h2-5,14H2,1H3.
What are the key properties of ethyl 3-amino-5,5-difluoro-6,7-dihydro-4H-1-benzofuran-2-carboxylate?
ethyl 3-amino-5,5-difluoro-6,7-dihydro-4H-1-benzofuran-2-carboxylate has a molecular weight of 245.22 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5,5-difluoro-6,7-dihydro-4H-1-benzofuran-2-carboxylate is sourced from PubChem (CID 138110167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).