(2,3,5,6-tetrafluorophenyl) butanoate

C10H8F4O2 — CID 19086523

IUPAC(2,3,5,6-tetrafluorophenyl) butanoate
SMILESCCCC(=O)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C10H8F4O2/c1-2-3-7(15)16-10-8(13)5(11)4-6(12)9(10)14/h4H,2-3H2,1H3
InChIKeyZYYUJPZVYYYVBJ-UHFFFAOYSA-N
MW236.16 g/mol
LogP2.95
Rot. Bonds3

About (2,3,5,6-tetrafluorophenyl) butanoate

(2,3,5,6-tetrafluorophenyl) butanoate (PubChem CID 19086523) has the molecular formula C10H8F4O2 and a molecular weight of 236.16 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) butanoate.

Molecular Properties

Compound Name(2,3,5,6-tetrafluorophenyl) butanoate
PubChem CID19086523
Molecular FormulaC10H8F4O2
Molecular Weight236.16 g/mol
Exact Mass236.05
IUPAC Name(2,3,5,6-tetrafluorophenyl) butanoate
SMILESCCCC(=O)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C10H8F4O2/c1-2-3-7(15)16-10-8(13)5(11)4-6(12)9(10)14/h4H,2-3H2,1H3
InChIKeyZYYUJPZVYYYVBJ-UHFFFAOYSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.16
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl) butanoate?
The IUPAC name of (2,3,5,6-tetrafluorophenyl) butanoate (CID 19086523) is (2,3,5,6-tetrafluorophenyl) butanoate.
What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) butanoate?
The canonical SMILES for (2,3,5,6-tetrafluorophenyl) butanoate is CCCC(=O)Oc1c(F)c(F)cc(F)c1F.
What is the InChIKey of (2,3,5,6-tetrafluorophenyl) butanoate?
The InChIKey is ZYYUJPZVYYYVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F4O2/c1-2-3-7(15)16-10-8(13)5(11)4-6(12)9(10)14/h4H,2-3H2,1H3.
What are the key properties of (2,3,5,6-tetrafluorophenyl) butanoate?
(2,3,5,6-tetrafluorophenyl) butanoate has a molecular weight of 236.16 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluorophenyl) butanoate is sourced from PubChem (CID 19086523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).