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

C9H5F5O2 — CID 14122983

IUPAC(2,3,4,5,6-pentafluorophenyl)methyl acetate
SMILESCC(=O)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H5F5O2/c1-3(15)16-2-4-5(10)7(12)9(14)8(13)6(4)11/h2H2,1H3
InChIKeyBKWSXTXKQABCID-UHFFFAOYSA-N
MW240.13 g/mol
LogP2.45
Rot. Bonds2

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

(2,3,4,5,6-pentafluorophenyl)methyl acetate (PubChem CID 14122983) has the molecular formula C9H5F5O2 and a molecular weight of 240.13 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl)methyl acetate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl)methyl acetate
PubChem CID14122983
Molecular FormulaC9H5F5O2
Molecular Weight240.13 g/mol
Exact Mass240.02
IUPAC Name(2,3,4,5,6-pentafluorophenyl)methyl acetate
SMILESCC(=O)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H5F5O2/c1-3(15)16-2-4-5(10)7(12)9(14)8(13)6(4)11/h2H2,1H3
InChIKeyBKWSXTXKQABCID-UHFFFAOYSA-N
XLogP2.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.13
LogP ≤ 52.45
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 acetate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl acetate (CID 14122983) is (2,3,4,5,6-pentafluorophenyl)methyl acetate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl)methyl acetate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl)methyl acetate is CC(=O)OCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl)methyl acetate?
The InChIKey is BKWSXTXKQABCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F5O2/c1-3(15)16-2-4-5(10)7(12)9(14)8(13)6(4)11/h2H2,1H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl)methyl acetate?
(2,3,4,5,6-pentafluorophenyl)methyl acetate has a molecular weight of 240.13 g/mol, XLogP of 2.45, 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)methyl acetate is sourced from PubChem (CID 14122983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).