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

C14H7F5O2 — CID 517856

IUPACbenzyl 2,3,4,5,6-pentafluorobenzoate
SMILESO=C(OCc1ccccc1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H7F5O2/c15-9-8(10(16)12(18)13(19)11(9)17)14(20)21-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyWLPUFAZAMBXLPF-UHFFFAOYSA-N
MW302.20 g/mol
LogP3.74
Rot. Bonds3

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

benzyl 2,3,4,5,6-pentafluorobenzoate (PubChem CID 517856) has the molecular formula C14H7F5O2 and a molecular weight of 302.20 g/mol. Its IUPAC name is benzyl 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Namebenzyl 2,3,4,5,6-pentafluorobenzoate
PubChem CID517856
Molecular FormulaC14H7F5O2
Molecular Weight302.20 g/mol
Exact Mass302.04
IUPAC Namebenzyl 2,3,4,5,6-pentafluorobenzoate
SMILESO=C(OCc1ccccc1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H7F5O2/c15-9-8(10(16)12(18)13(19)11(9)17)14(20)21-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyWLPUFAZAMBXLPF-UHFFFAOYSA-N
XLogP3.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.20
LogP ≤ 53.74
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'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of benzyl 2,3,4,5,6-pentafluorobenzoate (CID 517856) is benzyl 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for benzyl 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for benzyl 2,3,4,5,6-pentafluorobenzoate is O=C(OCc1ccccc1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of benzyl 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is WLPUFAZAMBXLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F5O2/c15-9-8(10(16)12(18)13(19)11(9)17)14(20)21-6-7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of benzyl 2,3,4,5,6-pentafluorobenzoate?
benzyl 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 302.20 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 517856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).