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

C10H7F5O2 — CID 11482196

IUPAC(2,3,4,5,6-pentafluorophenyl) butanoate
SMILESCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H7F5O2/c1-2-3-4(16)17-10-8(14)6(12)5(11)7(13)9(10)15/h2-3H2,1H3
InChIKeyMXDFLRGXFKNZEY-UHFFFAOYSA-N
MW254.15 g/mol
LogP3.09
Rot. Bonds3

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

(2,3,4,5,6-pentafluorophenyl) butanoate (PubChem CID 11482196) has the molecular formula C10H7F5O2 and a molecular weight of 254.15 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) butanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) butanoate
PubChem CID11482196
Molecular FormulaC10H7F5O2
Molecular Weight254.15 g/mol
Exact Mass254.04
IUPAC Name(2,3,4,5,6-pentafluorophenyl) butanoate
SMILESCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H7F5O2/c1-2-3-4(16)17-10-8(14)6(12)5(11)7(13)9(10)15/h2-3H2,1H3
InChIKeyMXDFLRGXFKNZEY-UHFFFAOYSA-N
XLogP3.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.15
LogP ≤ 53.09
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'}, {'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) butanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) butanoate (CID 11482196) is (2,3,4,5,6-pentafluorophenyl) butanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) butanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) butanoate is CCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) butanoate?
The InChIKey is MXDFLRGXFKNZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F5O2/c1-2-3-4(16)17-10-8(14)6(12)5(11)7(13)9(10)15/h2-3H2,1H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) butanoate?
(2,3,4,5,6-pentafluorophenyl) butanoate has a molecular weight of 254.15 g/mol, XLogP of 3.09, 3 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) butanoate is sourced from PubChem (CID 11482196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).