(2,3,4,5,6-pentafluorophenyl)methyl 2-fluoroacetate

C9H4F6O2 — CID 602167

IUPAC(2,3,4,5,6-pentafluorophenyl)methyl 2-fluoroacetate
SMILESO=C(CF)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H4F6O2/c10-1-4(16)17-2-3-5(11)7(13)9(15)8(14)6(3)12/h1-2H2
InChIKeyMSXNESFDYDUFDV-UHFFFAOYSA-N
MW258.12 g/mol
LogP2.39
Rot. Bonds3

About (2,3,4,5,6-pentafluorophenyl)methyl 2-fluoroacetate

(2,3,4,5,6-pentafluorophenyl)methyl 2-fluoroacetate (PubChem CID 602167) has the molecular formula C9H4F6O2 and a molecular weight of 258.12 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl)methyl 2-fluoroacetate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl)methyl 2-fluoroacetate
PubChem CID602167
Molecular FormulaC9H4F6O2
Molecular Weight258.12 g/mol
Exact Mass258.01
IUPAC Name(2,3,4,5,6-pentafluorophenyl)methyl 2-fluoroacetate
SMILESO=C(CF)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H4F6O2/c10-1-4(16)17-2-3-5(11)7(13)9(15)8(14)6(3)12/h1-2H2
InChIKeyMSXNESFDYDUFDV-UHFFFAOYSA-N
XLogP2.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.12
LogP ≤ 52.39
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'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl 2-fluoroacetate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl 2-fluoroacetate (CID 602167) is (2,3,4,5,6-pentafluorophenyl)methyl 2-fluoroacetate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl)methyl 2-fluoroacetate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl)methyl 2-fluoroacetate is O=C(CF)OCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl)methyl 2-fluoroacetate?
The InChIKey is MSXNESFDYDUFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F6O2/c10-1-4(16)17-2-3-5(11)7(13)9(15)8(14)6(3)12/h1-2H2.
What are the key properties of (2,3,4,5,6-pentafluorophenyl)methyl 2-fluoroacetate?
(2,3,4,5,6-pentafluorophenyl)methyl 2-fluoroacetate has a molecular weight of 258.12 g/mol, XLogP of 2.39, 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)methyl 2-fluoroacetate is sourced from PubChem (CID 602167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).