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

C14H7F5O2 — CID 11381084

IUPAC(2,3,4,5,6-pentafluorophenyl) 2-phenylacetate
SMILESO=C(Cc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H7F5O2/c15-9-10(16)12(18)14(13(19)11(9)17)21-8(20)6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyHQUUFQQIUGEZSF-UHFFFAOYSA-N
MW302.20 g/mol
LogP3.53
Rot. Bonds3

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

(2,3,4,5,6-pentafluorophenyl) 2-phenylacetate (PubChem CID 11381084) has the molecular formula C14H7F5O2 and a molecular weight of 302.20 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2-phenylacetate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 2-phenylacetate
PubChem CID11381084
Molecular FormulaC14H7F5O2
Molecular Weight302.20 g/mol
Exact Mass302.04
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 2-phenylacetate
SMILESO=C(Cc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H7F5O2/c15-9-10(16)12(18)14(13(19)11(9)17)21-8(20)6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyHQUUFQQIUGEZSF-UHFFFAOYSA-N
XLogP3.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.20
LogP ≤ 53.53
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) 2-phenylacetate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-phenylacetate (CID 11381084) is (2,3,4,5,6-pentafluorophenyl) 2-phenylacetate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2-phenylacetate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-phenylacetate is O=C(Cc1ccccc1)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2-phenylacetate?
The InChIKey is HQUUFQQIUGEZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F5O2/c15-9-10(16)12(18)14(13(19)11(9)17)21-8(20)6-7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2-phenylacetate?
(2,3,4,5,6-pentafluorophenyl) 2-phenylacetate has a molecular weight of 302.20 g/mol, XLogP of 3.53, 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) 2-phenylacetate is sourced from PubChem (CID 11381084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).