hexyl 2,3,4,5,6-pentafluorobenzoate

C13H13F5O2 — CID 86130863

IUPAChexyl 2,3,4,5,6-pentafluorobenzoate
SMILESCCCCCCOC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H13F5O2/c1-2-3-4-5-6-20-13(19)7-8(14)10(16)12(18)11(17)9(7)15/h2-6H2,1H3
InChIKeyWVNPCCPQMDSFOU-UHFFFAOYSA-N
MW296.24 g/mol
LogP4.12
Rot. Bonds6

About hexyl 2,3,4,5,6-pentafluorobenzoate

hexyl 2,3,4,5,6-pentafluorobenzoate (PubChem CID 86130863) has the molecular formula C13H13F5O2 and a molecular weight of 296.24 g/mol. Its IUPAC name is hexyl 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Namehexyl 2,3,4,5,6-pentafluorobenzoate
PubChem CID86130863
Molecular FormulaC13H13F5O2
Molecular Weight296.24 g/mol
Exact Mass296.08
IUPAC Namehexyl 2,3,4,5,6-pentafluorobenzoate
SMILESCCCCCCOC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H13F5O2/c1-2-3-4-5-6-20-13(19)7-8(14)10(16)12(18)11(17)9(7)15/h2-6H2,1H3
InChIKeyWVNPCCPQMDSFOU-UHFFFAOYSA-N
XLogP4.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.24
LogP ≤ 54.12
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'}

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Frequently Asked Questions

What is the IUPAC name of hexyl 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of hexyl 2,3,4,5,6-pentafluorobenzoate (CID 86130863) is hexyl 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for hexyl 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for hexyl 2,3,4,5,6-pentafluorobenzoate is CCCCCCOC(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of hexyl 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is WVNPCCPQMDSFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F5O2/c1-2-3-4-5-6-20-13(19)7-8(14)10(16)12(18)11(17)9(7)15/h2-6H2,1H3.
What are the key properties of hexyl 2,3,4,5,6-pentafluorobenzoate?
hexyl 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 296.24 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 86130863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).