[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl] 2-fluorobenzoate

C17H23FO3 — CID 71874816

IUPAC[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl] 2-fluorobenzoate
SMILESCC(C)COC1CC(OC(=O)c2ccccc2F)C1(C)C
InChIInChI=1S/C17H23FO3/c1-11(2)10-20-14-9-15(17(14,3)4)21-16(19)12-7-5-6-8-13(12)18/h5-8,11,14-15H,9-10H2,1-4H3
InChIKeyAWIRHGANWZPAOK-UHFFFAOYSA-N
MW294.37 g/mol
LogP3.82
Rot. Bonds5

About [2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl] 2-fluorobenzoate

[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl] 2-fluorobenzoate (PubChem CID 71874816) has the molecular formula C17H23FO3 and a molecular weight of 294.37 g/mol. Its IUPAC name is [2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl] 2-fluorobenzoate
PubChem CID71874816
Molecular FormulaC17H23FO3
Molecular Weight294.37 g/mol
Exact Mass294.16
IUPAC Name[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl] 2-fluorobenzoate
SMILESCC(C)COC1CC(OC(=O)c2ccccc2F)C1(C)C
InChIInChI=1S/C17H23FO3/c1-11(2)10-20-14-9-15(17(14,3)4)21-16(19)12-7-5-6-8-13(12)18/h5-8,11,14-15H,9-10H2,1-4H3
InChIKeyAWIRHGANWZPAOK-UHFFFAOYSA-N
XLogP3.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl] 2-fluorobenzoate?
The IUPAC name of [2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl] 2-fluorobenzoate (CID 71874816) is [2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl] 2-fluorobenzoate.
What is the SMILES notation for [2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl] 2-fluorobenzoate?
The canonical SMILES for [2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl] 2-fluorobenzoate is CC(C)COC1CC(OC(=O)c2ccccc2F)C1(C)C.
What is the InChIKey of [2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl] 2-fluorobenzoate?
The InChIKey is AWIRHGANWZPAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FO3/c1-11(2)10-20-14-9-15(17(14,3)4)21-16(19)12-7-5-6-8-13(12)18/h5-8,11,14-15H,9-10H2,1-4H3.
What are the key properties of [2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl] 2-fluorobenzoate?
[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl] 2-fluorobenzoate has a molecular weight of 294.37 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl] 2-fluorobenzoate is sourced from PubChem (CID 71874816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).