sodium 2-[3-[3-(trifluoromethyl)phenyl]propyl]oxirane-2-carboxylate

C13H12F3NaO3 — CID 23676475

IUPACsodium 2-[3-[3-(trifluoromethyl)phenyl]propyl]oxirane-2-carboxylate
SMILESO=C([O-])C1(CCCc2cccc(C(F)(F)F)c2)CO1.[Na+]
InChIInChI=1S/C13H13F3O3.Na/c14-13(15,16)10-5-1-3-9(7-10)4-2-6-12(8-19-12)11(17)18;/h1,3,5,7H,2,4,6,8H2,(H,17,18);/q;+1/p-1
InChIKeyPKPOCKUUFVBAED-UHFFFAOYSA-M
MW296.22 g/mol
LogP-1.45
Rot. Bonds5

About sodium 2-[3-[3-(trifluoromethyl)phenyl]propyl]oxirane-2-carboxylate

sodium 2-[3-[3-(trifluoromethyl)phenyl]propyl]oxirane-2-carboxylate (PubChem CID 23676475) has the molecular formula C13H12F3NaO3 and a molecular weight of 296.22 g/mol. Its IUPAC name is sodium 2-[3-[3-(trifluoromethyl)phenyl]propyl]oxirane-2-carboxylate.

Molecular Properties

Compound Namesodium 2-[3-[3-(trifluoromethyl)phenyl]propyl]oxirane-2-carboxylate
PubChem CID23676475
Molecular FormulaC13H12F3NaO3
Molecular Weight296.22 g/mol
Exact Mass296.06
IUPAC Namesodium 2-[3-[3-(trifluoromethyl)phenyl]propyl]oxirane-2-carboxylate
SMILESO=C([O-])C1(CCCc2cccc(C(F)(F)F)c2)CO1.[Na+]
InChIInChI=1S/C13H13F3O3.Na/c14-13(15,16)10-5-1-3-9(7-10)4-2-6-12(8-19-12)11(17)18;/h1,3,5,7H,2,4,6,8H2,(H,17,18);/q;+1/p-1
InChIKeyPKPOCKUUFVBAED-UHFFFAOYSA-M
XLogP-1.45
TPSA52.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.22
LogP ≤ 5-1.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[3-[3-(trifluoromethyl)phenyl]propyl]oxirane-2-carboxylate?
The IUPAC name of sodium 2-[3-[3-(trifluoromethyl)phenyl]propyl]oxirane-2-carboxylate (CID 23676475) is sodium 2-[3-[3-(trifluoromethyl)phenyl]propyl]oxirane-2-carboxylate.
What is the SMILES notation for sodium 2-[3-[3-(trifluoromethyl)phenyl]propyl]oxirane-2-carboxylate?
The canonical SMILES for sodium 2-[3-[3-(trifluoromethyl)phenyl]propyl]oxirane-2-carboxylate is O=C([O-])C1(CCCc2cccc(C(F)(F)F)c2)CO1.[Na+].
What is the InChIKey of sodium 2-[3-[3-(trifluoromethyl)phenyl]propyl]oxirane-2-carboxylate?
The InChIKey is PKPOCKUUFVBAED-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13F3O3.Na/c14-13(15,16)10-5-1-3-9(7-10)4-2-6-12(8-19-12)11(17)18;/h1,3,5,7H,2,4,6,8H2,(H,17,18);/q;+1/p-1.
What are the key properties of sodium 2-[3-[3-(trifluoromethyl)phenyl]propyl]oxirane-2-carboxylate?
sodium 2-[3-[3-(trifluoromethyl)phenyl]propyl]oxirane-2-carboxylate has a molecular weight of 296.22 g/mol, XLogP of -1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[3-[3-(trifluoromethyl)phenyl]propyl]oxirane-2-carboxylate is sourced from PubChem (CID 23676475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).