phenyl 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate

C18H11F3O2S — CID 2740119

IUPACphenyl 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate
SMILESO=C(Oc1ccccc1)c1cc(-c2ccccc2)c(C(F)(F)F)s1
InChIInChI=1S/C18H11F3O2S/c19-18(20,21)16-14(12-7-3-1-4-8-12)11-15(24-16)17(22)23-13-9-5-2-6-10-13/h1-11H
InChIKeyBCBBRFKVPSQLTD-UHFFFAOYSA-N
MW348.35 g/mol
LogP5.65
Rot. Bonds3

About phenyl 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate

phenyl 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate (PubChem CID 2740119) has the molecular formula C18H11F3O2S and a molecular weight of 348.35 g/mol. Its IUPAC name is phenyl 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namephenyl 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate
PubChem CID2740119
Molecular FormulaC18H11F3O2S
Molecular Weight348.35 g/mol
Exact Mass348.04
IUPAC Namephenyl 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate
SMILESO=C(Oc1ccccc1)c1cc(-c2ccccc2)c(C(F)(F)F)s1
InChIInChI=1S/C18H11F3O2S/c19-18(20,21)16-14(12-7-3-1-4-8-12)11-15(24-16)17(22)23-13-9-5-2-6-10-13/h1-11H
InChIKeyBCBBRFKVPSQLTD-UHFFFAOYSA-N
XLogP5.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.35
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate?
The IUPAC name of phenyl 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate (CID 2740119) is phenyl 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate.
What is the SMILES notation for phenyl 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate?
The canonical SMILES for phenyl 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate is O=C(Oc1ccccc1)c1cc(-c2ccccc2)c(C(F)(F)F)s1.
What is the InChIKey of phenyl 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate?
The InChIKey is BCBBRFKVPSQLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3O2S/c19-18(20,21)16-14(12-7-3-1-4-8-12)11-15(24-16)17(22)23-13-9-5-2-6-10-13/h1-11H.
What are the key properties of phenyl 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate?
phenyl 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate has a molecular weight of 348.35 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylate is sourced from PubChem (CID 2740119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).