2,2-difluoroethyl 4-amino-5-methylthiophene-2-carboxylate

C8H9F2NO2S — CID 61316388

IUPAC2,2-difluoroethyl 4-amino-5-methylthiophene-2-carboxylate
SMILESCc1sc(C(=O)OCC(F)F)cc1N
InChIInChI=1S/C8H9F2NO2S/c1-4-5(11)2-6(14-4)8(12)13-3-7(9)10/h2,7H,3,11H2,1H3
InChIKeyXFDFLCUXIFBSRQ-UHFFFAOYSA-N
MW221.23 g/mol
LogP2.06
Rot. Bonds3

About 2,2-difluoroethyl 4-amino-5-methylthiophene-2-carboxylate

2,2-difluoroethyl 4-amino-5-methylthiophene-2-carboxylate (PubChem CID 61316388) has the molecular formula C8H9F2NO2S and a molecular weight of 221.23 g/mol. Its IUPAC name is 2,2-difluoroethyl 4-amino-5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name2,2-difluoroethyl 4-amino-5-methylthiophene-2-carboxylate
PubChem CID61316388
Molecular FormulaC8H9F2NO2S
Molecular Weight221.23 g/mol
Exact Mass221.03
IUPAC Name2,2-difluoroethyl 4-amino-5-methylthiophene-2-carboxylate
SMILESCc1sc(C(=O)OCC(F)F)cc1N
InChIInChI=1S/C8H9F2NO2S/c1-4-5(11)2-6(14-4)8(12)13-3-7(9)10/h2,7H,3,11H2,1H3
InChIKeyXFDFLCUXIFBSRQ-UHFFFAOYSA-N
XLogP2.06
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl 4-amino-5-methylthiophene-2-carboxylate?
The IUPAC name of 2,2-difluoroethyl 4-amino-5-methylthiophene-2-carboxylate (CID 61316388) is 2,2-difluoroethyl 4-amino-5-methylthiophene-2-carboxylate.
What is the SMILES notation for 2,2-difluoroethyl 4-amino-5-methylthiophene-2-carboxylate?
The canonical SMILES for 2,2-difluoroethyl 4-amino-5-methylthiophene-2-carboxylate is Cc1sc(C(=O)OCC(F)F)cc1N.
What is the InChIKey of 2,2-difluoroethyl 4-amino-5-methylthiophene-2-carboxylate?
The InChIKey is XFDFLCUXIFBSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2NO2S/c1-4-5(11)2-6(14-4)8(12)13-3-7(9)10/h2,7H,3,11H2,1H3.
What are the key properties of 2,2-difluoroethyl 4-amino-5-methylthiophene-2-carboxylate?
2,2-difluoroethyl 4-amino-5-methylthiophene-2-carboxylate has a molecular weight of 221.23 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl 4-amino-5-methylthiophene-2-carboxylate is sourced from PubChem (CID 61316388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).