2-phenylethyl 2,2,3,3,4,4,4-heptafluorobutanoate

C12H9F7O2 — CID 568867

IUPAC2-phenylethyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(OCCc1ccccc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H9F7O2/c13-10(14,11(15,16)12(17,18)19)9(20)21-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyHUHVUDFNUXMVGY-UHFFFAOYSA-N
MW318.19 g/mol
LogP3.61
Rot. Bonds5

About 2-phenylethyl 2,2,3,3,4,4,4-heptafluorobutanoate

2-phenylethyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 568867) has the molecular formula C12H9F7O2 and a molecular weight of 318.19 g/mol. Its IUPAC name is 2-phenylethyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name2-phenylethyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID568867
Molecular FormulaC12H9F7O2
Molecular Weight318.19 g/mol
Exact Mass318.05
IUPAC Name2-phenylethyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(OCCc1ccccc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H9F7O2/c13-10(14,11(15,16)12(17,18)19)9(20)21-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyHUHVUDFNUXMVGY-UHFFFAOYSA-N
XLogP3.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 53.61
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-phenylethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of 2-phenylethyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 568867) is 2-phenylethyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for 2-phenylethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for 2-phenylethyl 2,2,3,3,4,4,4-heptafluorobutanoate is O=C(OCCc1ccccc1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-phenylethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is HUHVUDFNUXMVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F7O2/c13-10(14,11(15,16)12(17,18)19)9(20)21-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of 2-phenylethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
2-phenylethyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 318.19 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 568867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).