2-(4-fluorophenyl)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate

C12H8F8O2 — CID 91711360

IUPAC2-(4-fluorophenyl)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(OCCc1ccc(F)cc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H8F8O2/c13-8-3-1-7(2-4-8)5-6-22-9(21)10(14,15)11(16,17)12(18,19)20/h1-4H,5-6H2
InChIKeyKFZPSRDRNRMLRF-UHFFFAOYSA-N
MW336.18 g/mol
LogP3.74
Rot. Bonds5

About 2-(4-fluorophenyl)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate

2-(4-fluorophenyl)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91711360) has the molecular formula C12H8F8O2 and a molecular weight of 336.18 g/mol. Its IUPAC name is 2-(4-fluorophenyl)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name2-(4-fluorophenyl)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91711360
Molecular FormulaC12H8F8O2
Molecular Weight336.18 g/mol
Exact Mass336.04
IUPAC Name2-(4-fluorophenyl)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(OCCc1ccc(F)cc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H8F8O2/c13-8-3-1-7(2-4-8)5-6-22-9(21)10(14,15)11(16,17)12(18,19)20/h1-4H,5-6H2
InChIKeyKFZPSRDRNRMLRF-UHFFFAOYSA-N
XLogP3.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.18
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of 2-(4-fluorophenyl)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91711360) is 2-(4-fluorophenyl)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for 2-(4-fluorophenyl)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for 2-(4-fluorophenyl)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate is O=C(OCCc1ccc(F)cc1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(4-fluorophenyl)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is KFZPSRDRNRMLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F8O2/c13-8-3-1-7(2-4-8)5-6-22-9(21)10(14,15)11(16,17)12(18,19)20/h1-4H,5-6H2.
What are the key properties of 2-(4-fluorophenyl)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
2-(4-fluorophenyl)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 336.18 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91711360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).