phenyl 2,2,3,3,4,4,4-heptafluorobutanoate

C10H5F7O2 — CID 11289260

IUPACphenyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(Oc1ccccc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H5F7O2/c11-8(12,9(13,14)10(15,16)17)7(18)19-6-4-2-1-3-5-6/h1-5H
InChIKeyPTOIUCRNUZBPHY-UHFFFAOYSA-N
MW290.13 g/mol
LogP3.42
Rot. Bonds3

About phenyl 2,2,3,3,4,4,4-heptafluorobutanoate

phenyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 11289260) has the molecular formula C10H5F7O2 and a molecular weight of 290.13 g/mol. Its IUPAC name is phenyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Namephenyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID11289260
Molecular FormulaC10H5F7O2
Molecular Weight290.13 g/mol
Exact Mass290.02
IUPAC Namephenyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(Oc1ccccc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H5F7O2/c11-8(12,9(13,14)10(15,16)17)7(18)19-6-4-2-1-3-5-6/h1-5H
InChIKeyPTOIUCRNUZBPHY-UHFFFAOYSA-N
XLogP3.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.13
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of phenyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 11289260) is phenyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for phenyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for phenyl 2,2,3,3,4,4,4-heptafluorobutanoate is O=C(Oc1ccccc1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of phenyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is PTOIUCRNUZBPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F7O2/c11-8(12,9(13,14)10(15,16)17)7(18)19-6-4-2-1-3-5-6/h1-5H.
What are the key properties of phenyl 2,2,3,3,4,4,4-heptafluorobutanoate?
phenyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 290.13 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 11289260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).