[3-fluoro-4-(trifluoromethyl)phenyl] 5-propyloxolane-2-carboxylate

C15H16F4O3 — CID 58555608

IUPAC[3-fluoro-4-(trifluoromethyl)phenyl] 5-propyloxolane-2-carboxylate
SMILESCCCC1CCC(C(=O)Oc2ccc(C(F)(F)F)c(F)c2)O1
InChIInChI=1S/C15H16F4O3/c1-2-3-9-5-7-13(21-9)14(20)22-10-4-6-11(12(16)8-10)15(17,18)19/h4,6,8-9,13H,2-3,5,7H2,1H3
InChIKeyUTNGUAYQOUFNAV-UHFFFAOYSA-N
MW320.28 g/mol
LogP4.10
Rot. Bonds4

About [3-fluoro-4-(trifluoromethyl)phenyl] 5-propyloxolane-2-carboxylate

[3-fluoro-4-(trifluoromethyl)phenyl] 5-propyloxolane-2-carboxylate (PubChem CID 58555608) has the molecular formula C15H16F4O3 and a molecular weight of 320.28 g/mol. Its IUPAC name is [3-fluoro-4-(trifluoromethyl)phenyl] 5-propyloxolane-2-carboxylate.

Molecular Properties

Compound Name[3-fluoro-4-(trifluoromethyl)phenyl] 5-propyloxolane-2-carboxylate
PubChem CID58555608
Molecular FormulaC15H16F4O3
Molecular Weight320.28 g/mol
Exact Mass320.10
IUPAC Name[3-fluoro-4-(trifluoromethyl)phenyl] 5-propyloxolane-2-carboxylate
SMILESCCCC1CCC(C(=O)Oc2ccc(C(F)(F)F)c(F)c2)O1
InChIInChI=1S/C15H16F4O3/c1-2-3-9-5-7-13(21-9)14(20)22-10-4-6-11(12(16)8-10)15(17,18)19/h4,6,8-9,13H,2-3,5,7H2,1H3
InChIKeyUTNGUAYQOUFNAV-UHFFFAOYSA-N
XLogP4.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.28
LogP ≤ 54.10
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 [3-fluoro-4-(trifluoromethyl)phenyl] 5-propyloxolane-2-carboxylate?
The IUPAC name of [3-fluoro-4-(trifluoromethyl)phenyl] 5-propyloxolane-2-carboxylate (CID 58555608) is [3-fluoro-4-(trifluoromethyl)phenyl] 5-propyloxolane-2-carboxylate.
What is the SMILES notation for [3-fluoro-4-(trifluoromethyl)phenyl] 5-propyloxolane-2-carboxylate?
The canonical SMILES for [3-fluoro-4-(trifluoromethyl)phenyl] 5-propyloxolane-2-carboxylate is CCCC1CCC(C(=O)Oc2ccc(C(F)(F)F)c(F)c2)O1.
What is the InChIKey of [3-fluoro-4-(trifluoromethyl)phenyl] 5-propyloxolane-2-carboxylate?
The InChIKey is UTNGUAYQOUFNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F4O3/c1-2-3-9-5-7-13(21-9)14(20)22-10-4-6-11(12(16)8-10)15(17,18)19/h4,6,8-9,13H,2-3,5,7H2,1H3.
What are the key properties of [3-fluoro-4-(trifluoromethyl)phenyl] 5-propyloxolane-2-carboxylate?
[3-fluoro-4-(trifluoromethyl)phenyl] 5-propyloxolane-2-carboxylate has a molecular weight of 320.28 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(trifluoromethyl)phenyl] 5-propyloxolane-2-carboxylate is sourced from PubChem (CID 58555608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).