ethyl 5-amino-4-cyano-2-(trifluoromethyl)furan-3-carboxylate

C9H7F3N2O3 — CID 39870695

IUPACethyl 5-amino-4-cyano-2-(trifluoromethyl)furan-3-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)oc(N)c1C#N
InChIInChI=1S/C9H7F3N2O3/c1-2-16-8(15)5-4(3-13)7(14)17-6(5)9(10,11)12/h2,14H2,1H3
InChIKeyJVPDMOYDBMWBBX-UHFFFAOYSA-N
MW248.16 g/mol
LogP1.93
Rot. Bonds2

About ethyl 5-amino-4-cyano-2-(trifluoromethyl)furan-3-carboxylate

ethyl 5-amino-4-cyano-2-(trifluoromethyl)furan-3-carboxylate (PubChem CID 39870695) has the molecular formula C9H7F3N2O3 and a molecular weight of 248.16 g/mol. Its IUPAC name is ethyl 5-amino-4-cyano-2-(trifluoromethyl)furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-cyano-2-(trifluoromethyl)furan-3-carboxylate
PubChem CID39870695
Molecular FormulaC9H7F3N2O3
Molecular Weight248.16 g/mol
Exact Mass248.04
IUPAC Nameethyl 5-amino-4-cyano-2-(trifluoromethyl)furan-3-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)oc(N)c1C#N
InChIInChI=1S/C9H7F3N2O3/c1-2-16-8(15)5-4(3-13)7(14)17-6(5)9(10,11)12/h2,14H2,1H3
InChIKeyJVPDMOYDBMWBBX-UHFFFAOYSA-N
XLogP1.93
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.16
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 5-amino-4-cyano-2-(trifluoromethyl)furan-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-cyano-2-(trifluoromethyl)furan-3-carboxylate?
The IUPAC name of ethyl 5-amino-4-cyano-2-(trifluoromethyl)furan-3-carboxylate (CID 39870695) is ethyl 5-amino-4-cyano-2-(trifluoromethyl)furan-3-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-cyano-2-(trifluoromethyl)furan-3-carboxylate?
The canonical SMILES for ethyl 5-amino-4-cyano-2-(trifluoromethyl)furan-3-carboxylate is CCOC(=O)c1c(C(F)(F)F)oc(N)c1C#N.
What is the InChIKey of ethyl 5-amino-4-cyano-2-(trifluoromethyl)furan-3-carboxylate?
The InChIKey is JVPDMOYDBMWBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O3/c1-2-16-8(15)5-4(3-13)7(14)17-6(5)9(10,11)12/h2,14H2,1H3.
What are the key properties of ethyl 5-amino-4-cyano-2-(trifluoromethyl)furan-3-carboxylate?
ethyl 5-amino-4-cyano-2-(trifluoromethyl)furan-3-carboxylate has a molecular weight of 248.16 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-cyano-2-(trifluoromethyl)furan-3-carboxylate is sourced from PubChem (CID 39870695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).