7,7,7-trifluoroheptyl 5-chlorothiophene-2-carboxylate

C12H14ClF3O2S — CID 134859385

IUPAC7,7,7-trifluoroheptyl 5-chlorothiophene-2-carboxylate
SMILESO=C(OCCCCCCC(F)(F)F)c1ccc(Cl)s1
InChIInChI=1S/C12H14ClF3O2S/c13-10-6-5-9(19-10)11(17)18-8-4-2-1-3-7-12(14,15)16/h5-6H,1-4,7-8H2
InChIKeyLDIKJMRJQCNMQU-UHFFFAOYSA-N
MW314.76 g/mol
LogP5.07
Rot. Bonds7

About 7,7,7-trifluoroheptyl 5-chlorothiophene-2-carboxylate

7,7,7-trifluoroheptyl 5-chlorothiophene-2-carboxylate (PubChem CID 134859385) has the molecular formula C12H14ClF3O2S and a molecular weight of 314.76 g/mol. Its IUPAC name is 7,7,7-trifluoroheptyl 5-chlorothiophene-2-carboxylate.

Molecular Properties

Compound Name7,7,7-trifluoroheptyl 5-chlorothiophene-2-carboxylate
PubChem CID134859385
Molecular FormulaC12H14ClF3O2S
Molecular Weight314.76 g/mol
Exact Mass314.04
IUPAC Name7,7,7-trifluoroheptyl 5-chlorothiophene-2-carboxylate
SMILESO=C(OCCCCCCC(F)(F)F)c1ccc(Cl)s1
InChIInChI=1S/C12H14ClF3O2S/c13-10-6-5-9(19-10)11(17)18-8-4-2-1-3-7-12(14,15)16/h5-6H,1-4,7-8H2
InChIKeyLDIKJMRJQCNMQU-UHFFFAOYSA-N
XLogP5.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.76
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 7,7,7-trifluoroheptyl 5-chlorothiophene-2-carboxylate?
The IUPAC name of 7,7,7-trifluoroheptyl 5-chlorothiophene-2-carboxylate (CID 134859385) is 7,7,7-trifluoroheptyl 5-chlorothiophene-2-carboxylate.
What is the SMILES notation for 7,7,7-trifluoroheptyl 5-chlorothiophene-2-carboxylate?
The canonical SMILES for 7,7,7-trifluoroheptyl 5-chlorothiophene-2-carboxylate is O=C(OCCCCCCC(F)(F)F)c1ccc(Cl)s1.
What is the InChIKey of 7,7,7-trifluoroheptyl 5-chlorothiophene-2-carboxylate?
The InChIKey is LDIKJMRJQCNMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3O2S/c13-10-6-5-9(19-10)11(17)18-8-4-2-1-3-7-12(14,15)16/h5-6H,1-4,7-8H2.
What are the key properties of 7,7,7-trifluoroheptyl 5-chlorothiophene-2-carboxylate?
7,7,7-trifluoroheptyl 5-chlorothiophene-2-carboxylate has a molecular weight of 314.76 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,7-trifluoroheptyl 5-chlorothiophene-2-carboxylate is sourced from PubChem (CID 134859385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).