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

C15H17F5O2 — CID 91716886

IUPAC(2,3,4,5,6-pentafluorophenyl) nonanoate
SMILESCCCCCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H17F5O2/c1-2-3-4-5-6-7-8-9(21)22-15-13(19)11(17)10(16)12(18)14(15)20/h2-8H2,1H3
InChIKeyNYEKCHUHJSWPKW-UHFFFAOYSA-N
MW324.29 g/mol
LogP5.04
Rot. Bonds8

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

(2,3,4,5,6-pentafluorophenyl) nonanoate (PubChem CID 91716886) has the molecular formula C15H17F5O2 and a molecular weight of 324.29 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) nonanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) nonanoate
PubChem CID91716886
Molecular FormulaC15H17F5O2
Molecular Weight324.29 g/mol
Exact Mass324.11
IUPAC Name(2,3,4,5,6-pentafluorophenyl) nonanoate
SMILESCCCCCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H17F5O2/c1-2-3-4-5-6-7-8-9(21)22-15-13(19)11(17)10(16)12(18)14(15)20/h2-8H2,1H3
InChIKeyNYEKCHUHJSWPKW-UHFFFAOYSA-N
XLogP5.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.29
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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) nonanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) nonanoate (CID 91716886) is (2,3,4,5,6-pentafluorophenyl) nonanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) nonanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) nonanoate is CCCCCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) nonanoate?
The InChIKey is NYEKCHUHJSWPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F5O2/c1-2-3-4-5-6-7-8-9(21)22-15-13(19)11(17)10(16)12(18)14(15)20/h2-8H2,1H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) nonanoate?
(2,3,4,5,6-pentafluorophenyl) nonanoate has a molecular weight of 324.29 g/mol, XLogP of 5.04, 8 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) nonanoate is sourced from PubChem (CID 91716886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).