cyclohepta-1,3,6-trien-1-ylmethyl 4-fluorobenzoate

C15H13FO2 — CID 143994497

IUPACcyclohepta-1,3,6-trien-1-ylmethyl 4-fluorobenzoate
SMILESO=C(OCC1=CC=CCC=C1)c1ccc(F)cc1
InChIInChI=1S/C15H13FO2/c16-14-9-7-13(8-10-14)15(17)18-11-12-5-3-1-2-4-6-12/h1,3-10H,2,11H2
InChIKeyJGJPEQBGYODKRD-UHFFFAOYSA-N
MW244.27 g/mol
LogP3.42
Rot. Bonds3

About cyclohepta-1,3,6-trien-1-ylmethyl 4-fluorobenzoate

cyclohepta-1,3,6-trien-1-ylmethyl 4-fluorobenzoate (PubChem CID 143994497) has the molecular formula C15H13FO2 and a molecular weight of 244.27 g/mol. Its IUPAC name is cyclohepta-1,3,6-trien-1-ylmethyl 4-fluorobenzoate.

Molecular Properties

Compound Namecyclohepta-1,3,6-trien-1-ylmethyl 4-fluorobenzoate
PubChem CID143994497
Molecular FormulaC15H13FO2
Molecular Weight244.27 g/mol
Exact Mass244.09
IUPAC Namecyclohepta-1,3,6-trien-1-ylmethyl 4-fluorobenzoate
SMILESO=C(OCC1=CC=CCC=C1)c1ccc(F)cc1
InChIInChI=1S/C15H13FO2/c16-14-9-7-13(8-10-14)15(17)18-11-12-5-3-1-2-4-6-12/h1,3-10H,2,11H2
InChIKeyJGJPEQBGYODKRD-UHFFFAOYSA-N
XLogP3.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cyclohepta-1,3,6-trien-1-ylmethyl 4-fluorobenzoate?
The IUPAC name of cyclohepta-1,3,6-trien-1-ylmethyl 4-fluorobenzoate (CID 143994497) is cyclohepta-1,3,6-trien-1-ylmethyl 4-fluorobenzoate.
What is the SMILES notation for cyclohepta-1,3,6-trien-1-ylmethyl 4-fluorobenzoate?
The canonical SMILES for cyclohepta-1,3,6-trien-1-ylmethyl 4-fluorobenzoate is O=C(OCC1=CC=CCC=C1)c1ccc(F)cc1.
What is the InChIKey of cyclohepta-1,3,6-trien-1-ylmethyl 4-fluorobenzoate?
The InChIKey is JGJPEQBGYODKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FO2/c16-14-9-7-13(8-10-14)15(17)18-11-12-5-3-1-2-4-6-12/h1,3-10H,2,11H2.
What are the key properties of cyclohepta-1,3,6-trien-1-ylmethyl 4-fluorobenzoate?
cyclohepta-1,3,6-trien-1-ylmethyl 4-fluorobenzoate has a molecular weight of 244.27 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta-1,3,6-trien-1-ylmethyl 4-fluorobenzoate is sourced from PubChem (CID 143994497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).