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

C8H2ClF5O2 — CID 54594019

IUPAC(2,3,4,5,6-pentafluorophenyl) 2-chloroacetate
SMILESO=C(CCl)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C8H2ClF5O2/c9-1-2(15)16-8-6(13)4(11)3(10)5(12)7(8)14/h1H2
InChIKeyVVKNQIGLUQLDPD-UHFFFAOYSA-N
MW260.55 g/mol
LogP2.53
Rot. Bonds2

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

(2,3,4,5,6-pentafluorophenyl) 2-chloroacetate (PubChem CID 54594019) has the molecular formula C8H2ClF5O2 and a molecular weight of 260.55 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2-chloroacetate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 2-chloroacetate
PubChem CID54594019
Molecular FormulaC8H2ClF5O2
Molecular Weight260.55 g/mol
Exact Mass259.97
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 2-chloroacetate
SMILESO=C(CCl)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C8H2ClF5O2/c9-1-2(15)16-8-6(13)4(11)3(10)5(12)7(8)14/h1H2
InChIKeyVVKNQIGLUQLDPD-UHFFFAOYSA-N
XLogP2.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.55
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-chloroacetate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-chloroacetate (CID 54594019) is (2,3,4,5,6-pentafluorophenyl) 2-chloroacetate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2-chloroacetate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-chloroacetate is O=C(CCl)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2-chloroacetate?
The InChIKey is VVKNQIGLUQLDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2ClF5O2/c9-1-2(15)16-8-6(13)4(11)3(10)5(12)7(8)14/h1H2.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2-chloroacetate?
(2,3,4,5,6-pentafluorophenyl) 2-chloroacetate has a molecular weight of 260.55 g/mol, XLogP of 2.53, 2 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-chloroacetate is sourced from PubChem (CID 54594019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).