2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethyl thiophene-2-carboxylate

C13H10F3NO3S — CID 43811087

IUPAC2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethyl thiophene-2-carboxylate
SMILESO=C(OCCOc1cc(C(F)(F)F)ccn1)c1cccs1
InChIInChI=1S/C13H10F3NO3S/c14-13(15,16)9-3-4-17-11(8-9)19-5-6-20-12(18)10-2-1-7-21-10/h1-4,7-8H,5-6H2
InChIKeyHGKYRLZNEXRENE-UHFFFAOYSA-N
MW317.29 g/mol
LogP3.40
Rot. Bonds5

About 2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethyl thiophene-2-carboxylate

2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethyl thiophene-2-carboxylate (PubChem CID 43811087) has the molecular formula C13H10F3NO3S and a molecular weight of 317.29 g/mol. Its IUPAC name is 2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethyl thiophene-2-carboxylate.

Molecular Properties

Compound Name2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethyl thiophene-2-carboxylate
PubChem CID43811087
Molecular FormulaC13H10F3NO3S
Molecular Weight317.29 g/mol
Exact Mass317.03
IUPAC Name2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethyl thiophene-2-carboxylate
SMILESO=C(OCCOc1cc(C(F)(F)F)ccn1)c1cccs1
InChIInChI=1S/C13H10F3NO3S/c14-13(15,16)9-3-4-17-11(8-9)19-5-6-20-12(18)10-2-1-7-21-10/h1-4,7-8H,5-6H2
InChIKeyHGKYRLZNEXRENE-UHFFFAOYSA-N
XLogP3.40
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 53.40
H-Bond Donors ≤ 50
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 2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethyl thiophene-2-carboxylate?
The IUPAC name of 2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethyl thiophene-2-carboxylate (CID 43811087) is 2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethyl thiophene-2-carboxylate.
What is the SMILES notation for 2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethyl thiophene-2-carboxylate?
The canonical SMILES for 2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethyl thiophene-2-carboxylate is O=C(OCCOc1cc(C(F)(F)F)ccn1)c1cccs1.
What is the InChIKey of 2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethyl thiophene-2-carboxylate?
The InChIKey is HGKYRLZNEXRENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO3S/c14-13(15,16)9-3-4-17-11(8-9)19-5-6-20-12(18)10-2-1-7-21-10/h1-4,7-8H,5-6H2.
What are the key properties of 2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethyl thiophene-2-carboxylate?
2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethyl thiophene-2-carboxylate has a molecular weight of 317.29 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]ethyl thiophene-2-carboxylate is sourced from PubChem (CID 43811087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).