[2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoroacetate

C15H22F2O4 — CID 58225773

IUPAC[2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoroacetate
SMILESCCCCC1(OC(=O)COC(=O)C(F)F)CC2CCC1C2
InChIInChI=1S/C15H22F2O4/c1-2-3-6-15(8-10-4-5-11(15)7-10)21-12(18)9-20-14(19)13(16)17/h10-11,13H,2-9H2,1H3
InChIKeyZRTIQDJFPUASKK-UHFFFAOYSA-N
MW304.33 g/mol
LogP3.09
Rot. Bonds7

About [2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoroacetate

[2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoroacetate (PubChem CID 58225773) has the molecular formula C15H22F2O4 and a molecular weight of 304.33 g/mol. Its IUPAC name is [2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoroacetate.

Molecular Properties

Compound Name[2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoroacetate
PubChem CID58225773
Molecular FormulaC15H22F2O4
Molecular Weight304.33 g/mol
Exact Mass304.15
IUPAC Name[2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoroacetate
SMILESCCCCC1(OC(=O)COC(=O)C(F)F)CC2CCC1C2
InChIInChI=1S/C15H22F2O4/c1-2-3-6-15(8-10-4-5-11(15)7-10)21-12(18)9-20-14(19)13(16)17/h10-11,13H,2-9H2,1H3
InChIKeyZRTIQDJFPUASKK-UHFFFAOYSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoroacetate?
The IUPAC name of [2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoroacetate (CID 58225773) is [2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoroacetate.
What is the SMILES notation for [2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoroacetate?
The canonical SMILES for [2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoroacetate is CCCCC1(OC(=O)COC(=O)C(F)F)CC2CCC1C2.
What is the InChIKey of [2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoroacetate?
The InChIKey is ZRTIQDJFPUASKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2O4/c1-2-3-6-15(8-10-4-5-11(15)7-10)21-12(18)9-20-14(19)13(16)17/h10-11,13H,2-9H2,1H3.
What are the key properties of [2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoroacetate?
[2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoroacetate has a molecular weight of 304.33 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-butyl-2-bicyclo[2.2.1]heptanyl)oxy]-2-oxoethyl] 2,2-difluoroacetate is sourced from PubChem (CID 58225773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).