1-fluoroethenyl 2,4,6-trimethylbenzoate

C12H13FO2 — CID 101453567

IUPAC1-fluoroethenyl 2,4,6-trimethylbenzoate
SMILESC=C(F)OC(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C12H13FO2/c1-7-5-8(2)11(9(3)6-7)12(14)15-10(4)13/h5-6H,4H2,1-3H3
InChIKeyNDOXHDUQPGAWRT-UHFFFAOYSA-N
MW208.23 g/mol
LogP3.21
Rot. Bonds2

About 1-fluoroethenyl 2,4,6-trimethylbenzoate

1-fluoroethenyl 2,4,6-trimethylbenzoate (PubChem CID 101453567) has the molecular formula C12H13FO2 and a molecular weight of 208.23 g/mol. Its IUPAC name is 1-fluoroethenyl 2,4,6-trimethylbenzoate.

Molecular Properties

Compound Name1-fluoroethenyl 2,4,6-trimethylbenzoate
PubChem CID101453567
Molecular FormulaC12H13FO2
Molecular Weight208.23 g/mol
Exact Mass208.09
IUPAC Name1-fluoroethenyl 2,4,6-trimethylbenzoate
SMILESC=C(F)OC(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C12H13FO2/c1-7-5-8(2)11(9(3)6-7)12(14)15-10(4)13/h5-6H,4H2,1-3H3
InChIKeyNDOXHDUQPGAWRT-UHFFFAOYSA-N
XLogP3.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-fluoroethenyl 2,4,6-trimethylbenzoate?
The IUPAC name of 1-fluoroethenyl 2,4,6-trimethylbenzoate (CID 101453567) is 1-fluoroethenyl 2,4,6-trimethylbenzoate.
What is the SMILES notation for 1-fluoroethenyl 2,4,6-trimethylbenzoate?
The canonical SMILES for 1-fluoroethenyl 2,4,6-trimethylbenzoate is C=C(F)OC(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of 1-fluoroethenyl 2,4,6-trimethylbenzoate?
The InChIKey is NDOXHDUQPGAWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO2/c1-7-5-8(2)11(9(3)6-7)12(14)15-10(4)13/h5-6H,4H2,1-3H3.
What are the key properties of 1-fluoroethenyl 2,4,6-trimethylbenzoate?
1-fluoroethenyl 2,4,6-trimethylbenzoate has a molecular weight of 208.23 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoroethenyl 2,4,6-trimethylbenzoate is sourced from PubChem (CID 101453567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).