(2,3,5,6-tetrafluoro-4-methylphenyl)methyl acetate

C10H8F4O2 — CID 13268013

IUPAC(2,3,5,6-tetrafluoro-4-methylphenyl)methyl acetate
SMILESCC(=O)OCc1c(F)c(F)c(C)c(F)c1F
InChIInChI=1S/C10H8F4O2/c1-4-7(11)9(13)6(3-16-5(2)15)10(14)8(4)12/h3H2,1-2H3
InChIKeyYRDCJXZAEUBTMS-UHFFFAOYSA-N
MW236.16 g/mol
LogP2.61
Rot. Bonds2

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

(2,3,5,6-tetrafluoro-4-methylphenyl)methyl acetate (PubChem CID 13268013) has the molecular formula C10H8F4O2 and a molecular weight of 236.16 g/mol. Its IUPAC name is (2,3,5,6-tetrafluoro-4-methylphenyl)methyl acetate.

Molecular Properties

Compound Name(2,3,5,6-tetrafluoro-4-methylphenyl)methyl acetate
PubChem CID13268013
Molecular FormulaC10H8F4O2
Molecular Weight236.16 g/mol
Exact Mass236.05
IUPAC Name(2,3,5,6-tetrafluoro-4-methylphenyl)methyl acetate
SMILESCC(=O)OCc1c(F)c(F)c(C)c(F)c1F
InChIInChI=1S/C10H8F4O2/c1-4-7(11)9(13)6(3-16-5(2)15)10(14)8(4)12/h3H2,1-2H3
InChIKeyYRDCJXZAEUBTMS-UHFFFAOYSA-N
XLogP2.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.16
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methylphenyl)methyl acetate?
The IUPAC name of (2,3,5,6-tetrafluoro-4-methylphenyl)methyl acetate (CID 13268013) is (2,3,5,6-tetrafluoro-4-methylphenyl)methyl acetate.
What is the SMILES notation for (2,3,5,6-tetrafluoro-4-methylphenyl)methyl acetate?
The canonical SMILES for (2,3,5,6-tetrafluoro-4-methylphenyl)methyl acetate is CC(=O)OCc1c(F)c(F)c(C)c(F)c1F.
What is the InChIKey of (2,3,5,6-tetrafluoro-4-methylphenyl)methyl acetate?
The InChIKey is YRDCJXZAEUBTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F4O2/c1-4-7(11)9(13)6(3-16-5(2)15)10(14)8(4)12/h3H2,1-2H3.
What are the key properties of (2,3,5,6-tetrafluoro-4-methylphenyl)methyl acetate?
(2,3,5,6-tetrafluoro-4-methylphenyl)methyl acetate has a molecular weight of 236.16 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluoro-4-methylphenyl)methyl acetate is sourced from PubChem (CID 13268013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).