[3-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2,2-difluoropropanoate

C15H22F2O2 — CID 159476468

IUPAC[3-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC1CCC(C2CC3CCC2C3)C1
InChIInChI=1S/C15H22F2O2/c1-15(16,17)14(18)19-12-5-4-11(8-12)13-7-9-2-3-10(13)6-9/h9-13H,2-8H2,1H3
InChIKeyKENLASXQELZCNI-UHFFFAOYSA-N
MW272.33 g/mol
LogP3.79
Rot. Bonds3

About [3-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2,2-difluoropropanoate

[3-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2,2-difluoropropanoate (PubChem CID 159476468) has the molecular formula C15H22F2O2 and a molecular weight of 272.33 g/mol. Its IUPAC name is [3-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2,2-difluoropropanoate.

Molecular Properties

Compound Name[3-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2,2-difluoropropanoate
PubChem CID159476468
Molecular FormulaC15H22F2O2
Molecular Weight272.33 g/mol
Exact Mass272.16
IUPAC Name[3-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC1CCC(C2CC3CCC2C3)C1
InChIInChI=1S/C15H22F2O2/c1-15(16,17)14(18)19-12-5-4-11(8-12)13-7-9-2-3-10(13)6-9/h9-13H,2-8H2,1H3
InChIKeyKENLASXQELZCNI-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5-hydroxy-2-adamantyl) 2,2-difluoropropanoate
CID 58108063
(5-cyclohexyl-2-adamantyl) 2,2-difluoropropanoate
CID 158300716
2-bicyclo[2.2.1]heptanyl 2-amino-2-methylpropanoate
CID 58139000
(4-phenylcyclohexyl) 2,2-difluoropropanoate
CID 58372434
(3,4-dimethylcyclohexyl) 3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanoate
CID 71672693
(9-methyl-3-thia-9-azabicyclo[3.3.1]nonan-7-yl) 2,2-difluoropropanoate
CID 71232342
(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 2,2-difluoropropanoate
CID 71232343
2-(2-bicyclo[2.2.1]heptanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 59660395
(4-cyclohexylcyclohexyl) 2,2,2-trifluoroacetate
CID 91692563
2-bicyclo[2.2.1]heptanyl 2-(trifluoromethyl)prop-2-enoate
CID 20768646
(3,4-dimethylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 550201
1-(2-adamantyloxy)-2-fluoro-1-oxopropane-2-sulfonic acid
CID 123331204

Frequently Asked Questions

What is the IUPAC name of [3-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2,2-difluoropropanoate?
The IUPAC name of [3-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2,2-difluoropropanoate (CID 159476468) is [3-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2,2-difluoropropanoate.
What is the SMILES notation for [3-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2,2-difluoropropanoate?
The canonical SMILES for [3-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2,2-difluoropropanoate is CC(F)(F)C(=O)OC1CCC(C2CC3CCC2C3)C1.
What is the InChIKey of [3-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2,2-difluoropropanoate?
The InChIKey is KENLASXQELZCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2O2/c1-15(16,17)14(18)19-12-5-4-11(8-12)13-7-9-2-3-10(13)6-9/h9-13H,2-8H2,1H3.
What are the key properties of [3-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2,2-difluoropropanoate?
[3-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2,2-difluoropropanoate has a molecular weight of 272.33 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2,2-difluoropropanoate is sourced from PubChem (CID 159476468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).