[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl thiophene-2-carboxylate

C18H10F6O3S — CID 2811166

IUPAC[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl thiophene-2-carboxylate
SMILESO=C(OCc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1)c1cccs1
InChIInChI=1S/C18H10F6O3S/c19-17(20,21)11-6-10(7-12(8-11)18(22,23)24)14-4-3-13(27-14)9-26-16(25)15-2-1-5-28-15/h1-8H,9H2
InChIKeyXLFPFXIJQJEESI-UHFFFAOYSA-N
MW420.33 g/mol
LogP6.40
Rot. Bonds4

About [5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl thiophene-2-carboxylate

[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl thiophene-2-carboxylate (PubChem CID 2811166) has the molecular formula C18H10F6O3S and a molecular weight of 420.33 g/mol. Its IUPAC name is [5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl thiophene-2-carboxylate.

Molecular Properties

Compound Name[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl thiophene-2-carboxylate
PubChem CID2811166
Molecular FormulaC18H10F6O3S
Molecular Weight420.33 g/mol
Exact Mass420.03
IUPAC Name[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl thiophene-2-carboxylate
SMILESO=C(OCc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1)c1cccs1
InChIInChI=1S/C18H10F6O3S/c19-17(20,21)11-6-10(7-12(8-11)18(22,23)24)14-4-3-13(27-14)9-26-16(25)15-2-1-5-28-15/h1-8H,9H2
InChIKeyXLFPFXIJQJEESI-UHFFFAOYSA-N
XLogP6.40
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.33
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl thiophene-2-carboxylate?
The IUPAC name of [5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl thiophene-2-carboxylate (CID 2811166) is [5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl thiophene-2-carboxylate.
What is the SMILES notation for [5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl thiophene-2-carboxylate?
The canonical SMILES for [5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl thiophene-2-carboxylate is O=C(OCc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1)c1cccs1.
What is the InChIKey of [5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl thiophene-2-carboxylate?
The InChIKey is XLFPFXIJQJEESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F6O3S/c19-17(20,21)11-6-10(7-12(8-11)18(22,23)24)14-4-3-13(27-14)9-26-16(25)15-2-1-5-28-15/h1-8H,9H2.
What are the key properties of [5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl thiophene-2-carboxylate?
[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl thiophene-2-carboxylate has a molecular weight of 420.33 g/mol, XLogP of 6.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl thiophene-2-carboxylate is sourced from PubChem (CID 2811166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).