2-propyl-5-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]oxolane

C21H23F3O — CID 58555851

IUPAC2-propyl-5-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]oxolane
SMILESCCCC1CCC(CCc2ccc(-c3cc(F)c(F)c(F)c3)cc2)O1
InChIInChI=1S/C21H23F3O/c1-2-3-17-10-11-18(25-17)9-6-14-4-7-15(8-5-14)16-12-19(22)21(24)20(23)13-16/h4-5,7-8,12-13,17-18H,2-3,6,9-11H2,1H3
InChIKeyFXEMHPNOAIYHOJ-UHFFFAOYSA-N
MW348.41 g/mol
LogP6.05
Rot. Bonds6

About 2-propyl-5-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]oxolane

2-propyl-5-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]oxolane (PubChem CID 58555851) has the molecular formula C21H23F3O and a molecular weight of 348.41 g/mol. Its IUPAC name is 2-propyl-5-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]oxolane.

Molecular Properties

Compound Name2-propyl-5-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]oxolane
PubChem CID58555851
Molecular FormulaC21H23F3O
Molecular Weight348.41 g/mol
Exact Mass348.17
IUPAC Name2-propyl-5-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]oxolane
SMILESCCCC1CCC(CCc2ccc(-c3cc(F)c(F)c(F)c3)cc2)O1
InChIInChI=1S/C21H23F3O/c1-2-3-17-10-11-18(25-17)9-6-14-4-7-15(8-5-14)16-12-19(22)21(24)20(23)13-16/h4-5,7-8,12-13,17-18H,2-3,6,9-11H2,1H3
InChIKeyFXEMHPNOAIYHOJ-UHFFFAOYSA-N
XLogP6.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.41
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-propyl-5-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]oxolane?
The IUPAC name of 2-propyl-5-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]oxolane (CID 58555851) is 2-propyl-5-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]oxolane.
What is the SMILES notation for 2-propyl-5-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]oxolane?
The canonical SMILES for 2-propyl-5-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]oxolane is CCCC1CCC(CCc2ccc(-c3cc(F)c(F)c(F)c3)cc2)O1.
What is the InChIKey of 2-propyl-5-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]oxolane?
The InChIKey is FXEMHPNOAIYHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3O/c1-2-3-17-10-11-18(25-17)9-6-14-4-7-15(8-5-14)16-12-19(22)21(24)20(23)13-16/h4-5,7-8,12-13,17-18H,2-3,6,9-11H2,1H3.
What are the key properties of 2-propyl-5-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]oxolane?
2-propyl-5-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]oxolane has a molecular weight of 348.41 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-5-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]oxolane is sourced from PubChem (CID 58555851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).