butan-2-yl 2,3,4,5,6-pentafluorobenzoate

C11H9F5O2 — CID 606803

IUPACbutan-2-yl 2,3,4,5,6-pentafluorobenzoate
SMILESCCC(C)OC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H9F5O2/c1-3-4(2)18-11(17)5-6(12)8(14)10(16)9(15)7(5)13/h4H,3H2,1-2H3
InChIKeyNYBFFHZPCUJMMG-UHFFFAOYSA-N
MW268.18 g/mol
LogP3.34
Rot. Bonds3

About butan-2-yl 2,3,4,5,6-pentafluorobenzoate

butan-2-yl 2,3,4,5,6-pentafluorobenzoate (PubChem CID 606803) has the molecular formula C11H9F5O2 and a molecular weight of 268.18 g/mol. Its IUPAC name is butan-2-yl 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Namebutan-2-yl 2,3,4,5,6-pentafluorobenzoate
PubChem CID606803
Molecular FormulaC11H9F5O2
Molecular Weight268.18 g/mol
Exact Mass268.05
IUPAC Namebutan-2-yl 2,3,4,5,6-pentafluorobenzoate
SMILESCCC(C)OC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H9F5O2/c1-3-4(2)18-11(17)5-6(12)8(14)10(16)9(15)7(5)13/h4H,3H2,1-2H3
InChIKeyNYBFFHZPCUJMMG-UHFFFAOYSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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': '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 butan-2-yl 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of butan-2-yl 2,3,4,5,6-pentafluorobenzoate (CID 606803) is butan-2-yl 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for butan-2-yl 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for butan-2-yl 2,3,4,5,6-pentafluorobenzoate is CCC(C)OC(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of butan-2-yl 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is NYBFFHZPCUJMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F5O2/c1-3-4(2)18-11(17)5-6(12)8(14)10(16)9(15)7(5)13/h4H,3H2,1-2H3.
What are the key properties of butan-2-yl 2,3,4,5,6-pentafluorobenzoate?
butan-2-yl 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 268.18 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 606803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).