(2,3,4,5,6-pentafluorophenyl) 2,2-difluoropentanoate

C11H7F7O2 — CID 123361623

IUPAC(2,3,4,5,6-pentafluorophenyl) 2,2-difluoropentanoate
SMILESCCCC(F)(F)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H7F7O2/c1-2-3-11(17,18)10(19)20-9-7(15)5(13)4(12)6(14)8(9)16/h2-3H2,1H3
InChIKeyJVPURXTZSINJJK-UHFFFAOYSA-N
MW304.16 g/mol
LogP3.72
Rot. Bonds4

About (2,3,4,5,6-pentafluorophenyl) 2,2-difluoropentanoate

(2,3,4,5,6-pentafluorophenyl) 2,2-difluoropentanoate (PubChem CID 123361623) has the molecular formula C11H7F7O2 and a molecular weight of 304.16 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2,2-difluoropentanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 2,2-difluoropentanoate
PubChem CID123361623
Molecular FormulaC11H7F7O2
Molecular Weight304.16 g/mol
Exact Mass304.03
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 2,2-difluoropentanoate
SMILESCCCC(F)(F)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H7F7O2/c1-2-3-11(17,18)10(19)20-9-7(15)5(13)4(12)6(14)8(9)16/h2-3H2,1H3
InChIKeyJVPURXTZSINJJK-UHFFFAOYSA-N
XLogP3.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2,2-difluoropentanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2,2-difluoropentanoate (CID 123361623) is (2,3,4,5,6-pentafluorophenyl) 2,2-difluoropentanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2,2-difluoropentanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2,2-difluoropentanoate is CCCC(F)(F)C(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2,2-difluoropentanoate?
The InChIKey is JVPURXTZSINJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F7O2/c1-2-3-11(17,18)10(19)20-9-7(15)5(13)4(12)6(14)8(9)16/h2-3H2,1H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2,2-difluoropentanoate?
(2,3,4,5,6-pentafluorophenyl) 2,2-difluoropentanoate has a molecular weight of 304.16 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 2,2-difluoropentanoate is sourced from PubChem (CID 123361623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).