[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl acetate

C10H8F4O3 — CID 59992671

IUPAC[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl acetate
SMILESCC(=O)OCc1c(F)c(F)c(CO)c(F)c1F
InChIInChI=1S/C10H8F4O3/c1-4(16)17-3-6-9(13)7(11)5(2-15)8(12)10(6)14/h15H,2-3H2,1H3
InChIKeyMLNPBURZKPMQJD-UHFFFAOYSA-N
MW252.16 g/mol
LogP1.80
Rot. Bonds3

About [2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl acetate

[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl acetate (PubChem CID 59992671) has the molecular formula C10H8F4O3 and a molecular weight of 252.16 g/mol. Its IUPAC name is [2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl acetate.

Molecular Properties

Compound Name[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl acetate
PubChem CID59992671
Molecular FormulaC10H8F4O3
Molecular Weight252.16 g/mol
Exact Mass252.04
IUPAC Name[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl acetate
SMILESCC(=O)OCc1c(F)c(F)c(CO)c(F)c1F
InChIInChI=1S/C10H8F4O3/c1-4(16)17-3-6-9(13)7(11)5(2-15)8(12)10(6)14/h15H,2-3H2,1H3
InChIKeyMLNPBURZKPMQJD-UHFFFAOYSA-N
XLogP1.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.16
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl acetate?
The IUPAC name of [2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl acetate (CID 59992671) is [2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl acetate.
What is the SMILES notation for [2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl acetate?
The canonical SMILES for [2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl acetate is CC(=O)OCc1c(F)c(F)c(CO)c(F)c1F.
What is the InChIKey of [2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl acetate?
The InChIKey is MLNPBURZKPMQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F4O3/c1-4(16)17-3-6-9(13)7(11)5(2-15)8(12)10(6)14/h15H,2-3H2,1H3.
What are the key properties of [2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl acetate?
[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl acetate has a molecular weight of 252.16 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl acetate is sourced from PubChem (CID 59992671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).