methyl 5-(diethoxymethyl)-3-(trifluoromethyl)thiophene-2-carboxylate;methyl 5-formyl-3-(trifluoromethyl)thiophene-2-carboxylate

C20H20F6O7S2 — CID 159072040

IUPACmethyl 5-(diethoxymethyl)-3-(trifluoromethyl)thiophene-2-carboxylate;methyl 5-formyl-3-(trifluoromethyl)thiophene-2-carboxylate
SMILESCCOC(OCC)c1cc(C(F)(F)F)c(C(=O)OC)s1.COC(=O)c1sc(C=O)cc1C(F)(F)F
InChIInChI=1S/C12H15F3O4S.C8H5F3O3S/c1-4-18-11(19-5-2)8-6-7(12(13,14)15)9(20-8)10(16)17-3;1-14-7(13)6-5(8(9,10)11)2-4(3-12)15-6/h6,11H,4-5H2,1-3H3;2-3H,1H3
InChIKeyJZTUOLPETDZRBC-UHFFFAOYSA-N
MW550.50 g/mol
LogP5.99
Rot. Bonds8

About methyl 5-(diethoxymethyl)-3-(trifluoromethyl)thiophene-2-carboxylate;methyl 5-formyl-3-(trifluoromethyl)thiophene-2-carboxylate

methyl 5-(diethoxymethyl)-3-(trifluoromethyl)thiophene-2-carboxylate;methyl 5-formyl-3-(trifluoromethyl)thiophene-2-carboxylate (PubChem CID 159072040) has the molecular formula C20H20F6O7S2 and a molecular weight of 550.50 g/mol. Its IUPAC name is methyl 5-(diethoxymethyl)-3-(trifluoromethyl)thiophene-2-carboxylate;methyl 5-formyl-3-(trifluoromethyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(diethoxymethyl)-3-(trifluoromethyl)thiophene-2-carboxylate;methyl 5-formyl-3-(trifluoromethyl)thiophene-2-carboxylate
PubChem CID159072040
Molecular FormulaC20H20F6O7S2
Molecular Weight550.50 g/mol
Exact Mass550.06
IUPAC Namemethyl 5-(diethoxymethyl)-3-(trifluoromethyl)thiophene-2-carboxylate;methyl 5-formyl-3-(trifluoromethyl)thiophene-2-carboxylate
SMILESCCOC(OCC)c1cc(C(F)(F)F)c(C(=O)OC)s1.COC(=O)c1sc(C=O)cc1C(F)(F)F
InChIInChI=1S/C12H15F3O4S.C8H5F3O3S/c1-4-18-11(19-5-2)8-6-7(12(13,14)15)9(20-8)10(16)17-3;1-14-7(13)6-5(8(9,10)11)2-4(3-12)15-6/h6,11H,4-5H2,1-3H3;2-3H,1H3
InChIKeyJZTUOLPETDZRBC-UHFFFAOYSA-N
XLogP5.99
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.50
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(diethoxymethyl)-3-(trifluoromethyl)thiophene-2-carboxylate;methyl 5-formyl-3-(trifluoromethyl)thiophene-2-carboxylate?
The IUPAC name of methyl 5-(diethoxymethyl)-3-(trifluoromethyl)thiophene-2-carboxylate;methyl 5-formyl-3-(trifluoromethyl)thiophene-2-carboxylate (CID 159072040) is methyl 5-(diethoxymethyl)-3-(trifluoromethyl)thiophene-2-carboxylate;methyl 5-formyl-3-(trifluoromethyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(diethoxymethyl)-3-(trifluoromethyl)thiophene-2-carboxylate;methyl 5-formyl-3-(trifluoromethyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 5-(diethoxymethyl)-3-(trifluoromethyl)thiophene-2-carboxylate;methyl 5-formyl-3-(trifluoromethyl)thiophene-2-carboxylate is CCOC(OCC)c1cc(C(F)(F)F)c(C(=O)OC)s1.COC(=O)c1sc(C=O)cc1C(F)(F)F.
What is the InChIKey of methyl 5-(diethoxymethyl)-3-(trifluoromethyl)thiophene-2-carboxylate;methyl 5-formyl-3-(trifluoromethyl)thiophene-2-carboxylate?
The InChIKey is JZTUOLPETDZRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O4S.C8H5F3O3S/c1-4-18-11(19-5-2)8-6-7(12(13,14)15)9(20-8)10(16)17-3;1-14-7(13)6-5(8(9,10)11)2-4(3-12)15-6/h6,11H,4-5H2,1-3H3;2-3H,1H3.
What are the key properties of methyl 5-(diethoxymethyl)-3-(trifluoromethyl)thiophene-2-carboxylate;methyl 5-formyl-3-(trifluoromethyl)thiophene-2-carboxylate?
methyl 5-(diethoxymethyl)-3-(trifluoromethyl)thiophene-2-carboxylate;methyl 5-formyl-3-(trifluoromethyl)thiophene-2-carboxylate has a molecular weight of 550.50 g/mol, XLogP of 5.99, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(diethoxymethyl)-3-(trifluoromethyl)thiophene-2-carboxylate;methyl 5-formyl-3-(trifluoromethyl)thiophene-2-carboxylate is sourced from PubChem (CID 159072040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).