3-(2,2,2-trifluoroethoxy)propyl 4-amino-5-methylthiophene-2-carboxylate

C11H14F3NO3S — CID 61491704

IUPAC3-(2,2,2-trifluoroethoxy)propyl 4-amino-5-methylthiophene-2-carboxylate
SMILESCc1sc(C(=O)OCCCOCC(F)(F)F)cc1N
InChIInChI=1S/C11H14F3NO3S/c1-7-8(15)5-9(19-7)10(16)18-4-2-3-17-6-11(12,13)14/h5H,2-4,6,15H2,1H3
InChIKeyCXPULVMZWXKADW-UHFFFAOYSA-N
MW297.30 g/mol
LogP2.76
Rot. Bonds6

About 3-(2,2,2-trifluoroethoxy)propyl 4-amino-5-methylthiophene-2-carboxylate

3-(2,2,2-trifluoroethoxy)propyl 4-amino-5-methylthiophene-2-carboxylate (PubChem CID 61491704) has the molecular formula C11H14F3NO3S and a molecular weight of 297.30 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethoxy)propyl 4-amino-5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethoxy)propyl 4-amino-5-methylthiophene-2-carboxylate
PubChem CID61491704
Molecular FormulaC11H14F3NO3S
Molecular Weight297.30 g/mol
Exact Mass297.06
IUPAC Name3-(2,2,2-trifluoroethoxy)propyl 4-amino-5-methylthiophene-2-carboxylate
SMILESCc1sc(C(=O)OCCCOCC(F)(F)F)cc1N
InChIInChI=1S/C11H14F3NO3S/c1-7-8(15)5-9(19-7)10(16)18-4-2-3-17-6-11(12,13)14/h5H,2-4,6,15H2,1H3
InChIKeyCXPULVMZWXKADW-UHFFFAOYSA-N
XLogP2.76
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 52.76
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 3-(2,2,2-trifluoroethoxy)propyl 4-amino-5-methylthiophene-2-carboxylate?
The IUPAC name of 3-(2,2,2-trifluoroethoxy)propyl 4-amino-5-methylthiophene-2-carboxylate (CID 61491704) is 3-(2,2,2-trifluoroethoxy)propyl 4-amino-5-methylthiophene-2-carboxylate.
What is the SMILES notation for 3-(2,2,2-trifluoroethoxy)propyl 4-amino-5-methylthiophene-2-carboxylate?
The canonical SMILES for 3-(2,2,2-trifluoroethoxy)propyl 4-amino-5-methylthiophene-2-carboxylate is Cc1sc(C(=O)OCCCOCC(F)(F)F)cc1N.
What is the InChIKey of 3-(2,2,2-trifluoroethoxy)propyl 4-amino-5-methylthiophene-2-carboxylate?
The InChIKey is CXPULVMZWXKADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO3S/c1-7-8(15)5-9(19-7)10(16)18-4-2-3-17-6-11(12,13)14/h5H,2-4,6,15H2,1H3.
What are the key properties of 3-(2,2,2-trifluoroethoxy)propyl 4-amino-5-methylthiophene-2-carboxylate?
3-(2,2,2-trifluoroethoxy)propyl 4-amino-5-methylthiophene-2-carboxylate has a molecular weight of 297.30 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethoxy)propyl 4-amino-5-methylthiophene-2-carboxylate is sourced from PubChem (CID 61491704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).