2-(2,2,2-trifluoroethoxy)ethyl 4-amino-5-methylthiophene-2-carboxylate

C10H12F3NO3S — CID 54961809

IUPAC2-(2,2,2-trifluoroethoxy)ethyl 4-amino-5-methylthiophene-2-carboxylate
SMILESCc1sc(C(=O)OCCOCC(F)(F)F)cc1N
InChIInChI=1S/C10H12F3NO3S/c1-6-7(14)4-8(18-6)9(15)17-3-2-16-5-10(11,12)13/h4H,2-3,5,14H2,1H3
InChIKeyHHWRZWQAMSFJTD-UHFFFAOYSA-N
MW283.27 g/mol
LogP2.37
Rot. Bonds5

About 2-(2,2,2-trifluoroethoxy)ethyl 4-amino-5-methylthiophene-2-carboxylate

2-(2,2,2-trifluoroethoxy)ethyl 4-amino-5-methylthiophene-2-carboxylate (PubChem CID 54961809) has the molecular formula C10H12F3NO3S and a molecular weight of 283.27 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethoxy)ethyl 4-amino-5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethoxy)ethyl 4-amino-5-methylthiophene-2-carboxylate
PubChem CID54961809
Molecular FormulaC10H12F3NO3S
Molecular Weight283.27 g/mol
Exact Mass283.05
IUPAC Name2-(2,2,2-trifluoroethoxy)ethyl 4-amino-5-methylthiophene-2-carboxylate
SMILESCc1sc(C(=O)OCCOCC(F)(F)F)cc1N
InChIInChI=1S/C10H12F3NO3S/c1-6-7(14)4-8(18-6)9(15)17-3-2-16-5-10(11,12)13/h4H,2-3,5,14H2,1H3
InChIKeyHHWRZWQAMSFJTD-UHFFFAOYSA-N
XLogP2.37
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(2,2,2-trifluoroethoxy)ethyl 4-amino-5-methylthiophene-2-carboxylate?
The IUPAC name of 2-(2,2,2-trifluoroethoxy)ethyl 4-amino-5-methylthiophene-2-carboxylate (CID 54961809) is 2-(2,2,2-trifluoroethoxy)ethyl 4-amino-5-methylthiophene-2-carboxylate.
What is the SMILES notation for 2-(2,2,2-trifluoroethoxy)ethyl 4-amino-5-methylthiophene-2-carboxylate?
The canonical SMILES for 2-(2,2,2-trifluoroethoxy)ethyl 4-amino-5-methylthiophene-2-carboxylate is Cc1sc(C(=O)OCCOCC(F)(F)F)cc1N.
What is the InChIKey of 2-(2,2,2-trifluoroethoxy)ethyl 4-amino-5-methylthiophene-2-carboxylate?
The InChIKey is HHWRZWQAMSFJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO3S/c1-6-7(14)4-8(18-6)9(15)17-3-2-16-5-10(11,12)13/h4H,2-3,5,14H2,1H3.
What are the key properties of 2-(2,2,2-trifluoroethoxy)ethyl 4-amino-5-methylthiophene-2-carboxylate?
2-(2,2,2-trifluoroethoxy)ethyl 4-amino-5-methylthiophene-2-carboxylate has a molecular weight of 283.27 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethoxy)ethyl 4-amino-5-methylthiophene-2-carboxylate is sourced from PubChem (CID 54961809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).