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

C12H12F4O2 — CID 121459968

IUPACpropan-2-yl 2-(2,3,4,6-tetrafluoro-5-methylphenyl)acetate
SMILESCc1c(F)c(F)c(F)c(CC(=O)OC(C)C)c1F
InChIInChI=1S/C12H12F4O2/c1-5(2)18-8(17)4-7-9(13)6(3)10(14)12(16)11(7)15/h5H,4H2,1-3H3
InChIKeyMGPAEHIMOPVENX-UHFFFAOYSA-N
MW264.22 g/mol
LogP3.05
Rot. Bonds3

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

propan-2-yl 2-(2,3,4,6-tetrafluoro-5-methylphenyl)acetate (PubChem CID 121459968) has the molecular formula C12H12F4O2 and a molecular weight of 264.22 g/mol. Its IUPAC name is propan-2-yl 2-(2,3,4,6-tetrafluoro-5-methylphenyl)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(2,3,4,6-tetrafluoro-5-methylphenyl)acetate
PubChem CID121459968
Molecular FormulaC12H12F4O2
Molecular Weight264.22 g/mol
Exact Mass264.08
IUPAC Namepropan-2-yl 2-(2,3,4,6-tetrafluoro-5-methylphenyl)acetate
SMILESCc1c(F)c(F)c(F)c(CC(=O)OC(C)C)c1F
InChIInChI=1S/C12H12F4O2/c1-5(2)18-8(17)4-7-9(13)6(3)10(14)12(16)11(7)15/h5H,4H2,1-3H3
InChIKeyMGPAEHIMOPVENX-UHFFFAOYSA-N
XLogP3.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.22
LogP ≤ 53.05
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 propan-2-yl 2-(2,3,4,6-tetrafluoro-5-methylphenyl)acetate?
The IUPAC name of propan-2-yl 2-(2,3,4,6-tetrafluoro-5-methylphenyl)acetate (CID 121459968) is propan-2-yl 2-(2,3,4,6-tetrafluoro-5-methylphenyl)acetate.
What is the SMILES notation for propan-2-yl 2-(2,3,4,6-tetrafluoro-5-methylphenyl)acetate?
The canonical SMILES for propan-2-yl 2-(2,3,4,6-tetrafluoro-5-methylphenyl)acetate is Cc1c(F)c(F)c(F)c(CC(=O)OC(C)C)c1F.
What is the InChIKey of propan-2-yl 2-(2,3,4,6-tetrafluoro-5-methylphenyl)acetate?
The InChIKey is MGPAEHIMOPVENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4O2/c1-5(2)18-8(17)4-7-9(13)6(3)10(14)12(16)11(7)15/h5H,4H2,1-3H3.
What are the key properties of propan-2-yl 2-(2,3,4,6-tetrafluoro-5-methylphenyl)acetate?
propan-2-yl 2-(2,3,4,6-tetrafluoro-5-methylphenyl)acetate has a molecular weight of 264.22 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(2,3,4,6-tetrafluoro-5-methylphenyl)acetate is sourced from PubChem (CID 121459968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).