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

C11H9F5O2 — CID 545002

IUPACbutyl 2,3,4,5,6-pentafluorobenzoate
SMILESCCCCOC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H9F5O2/c1-2-3-4-18-11(17)5-6(12)8(14)10(16)9(15)7(5)13/h2-4H2,1H3
InChIKeyKVNRLNIGKMHACA-UHFFFAOYSA-N
MW268.18 g/mol
LogP3.34
Rot. Bonds4

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

butyl 2,3,4,5,6-pentafluorobenzoate (PubChem CID 545002) has the molecular formula C11H9F5O2 and a molecular weight of 268.18 g/mol. Its IUPAC name is butyl 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Namebutyl 2,3,4,5,6-pentafluorobenzoate
PubChem CID545002
Molecular FormulaC11H9F5O2
Molecular Weight268.18 g/mol
Exact Mass268.05
IUPAC Namebutyl 2,3,4,5,6-pentafluorobenzoate
SMILESCCCCOC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H9F5O2/c1-2-3-4-18-11(17)5-6(12)8(14)10(16)9(15)7(5)13/h2-4H2,1H3
InChIKeyKVNRLNIGKMHACA-UHFFFAOYSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.18
LogP ≤ 53.34
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'}

Analyze butyl 2,3,4,5,6-pentafluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of butyl 2,3,4,5,6-pentafluorobenzoate (CID 545002) is butyl 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for butyl 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for butyl 2,3,4,5,6-pentafluorobenzoate is CCCCOC(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of butyl 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is KVNRLNIGKMHACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F5O2/c1-2-3-4-18-11(17)5-6(12)8(14)10(16)9(15)7(5)13/h2-4H2,1H3.
What are the key properties of butyl 2,3,4,5,6-pentafluorobenzoate?
butyl 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 268.18 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 545002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).