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

C14H13F5O2 — CID 91712439

IUPAC(2,3,4,5,6-pentafluorophenyl) 3-cyclopentylpropanoate
SMILESO=C(CCC1CCCC1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H13F5O2/c15-9-10(16)12(18)14(13(19)11(9)17)21-8(20)6-5-7-3-1-2-4-7/h7H,1-6H2
InChIKeyUOWZPDYHJCKUMA-UHFFFAOYSA-N
MW308.25 g/mol
LogP4.26
Rot. Bonds4

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

(2,3,4,5,6-pentafluorophenyl) 3-cyclopentylpropanoate (PubChem CID 91712439) has the molecular formula C14H13F5O2 and a molecular weight of 308.25 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 3-cyclopentylpropanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 3-cyclopentylpropanoate
PubChem CID91712439
Molecular FormulaC14H13F5O2
Molecular Weight308.25 g/mol
Exact Mass308.08
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 3-cyclopentylpropanoate
SMILESO=C(CCC1CCCC1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H13F5O2/c15-9-10(16)12(18)14(13(19)11(9)17)21-8(20)6-5-7-3-1-2-4-7/h7H,1-6H2
InChIKeyUOWZPDYHJCKUMA-UHFFFAOYSA-N
XLogP4.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.25
LogP ≤ 54.26
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) 3-cyclopentylpropanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-cyclopentylpropanoate (CID 91712439) is (2,3,4,5,6-pentafluorophenyl) 3-cyclopentylpropanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 3-cyclopentylpropanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 3-cyclopentylpropanoate is O=C(CCC1CCCC1)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 3-cyclopentylpropanoate?
The InChIKey is UOWZPDYHJCKUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F5O2/c15-9-10(16)12(18)14(13(19)11(9)17)21-8(20)6-5-7-3-1-2-4-7/h7H,1-6H2.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 3-cyclopentylpropanoate?
(2,3,4,5,6-pentafluorophenyl) 3-cyclopentylpropanoate has a molecular weight of 308.25 g/mol, XLogP of 4.26, 4 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) 3-cyclopentylpropanoate is sourced from PubChem (CID 91712439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).