2-bicyclo[2.2.1]heptanylmethyl 2,2,3,3,3-pentafluoropropanoate

C11H13F5O2 — CID 91694397

IUPAC2-bicyclo[2.2.1]heptanylmethyl 2,2,3,3,3-pentafluoropropanoate
SMILESO=C(OCC1CC2CCC1C2)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H13F5O2/c12-10(13,11(14,15)16)9(17)18-5-8-4-6-1-2-7(8)3-6/h6-8H,1-5H2
InChIKeyJQIFNNXRZJZTGK-UHFFFAOYSA-N
MW272.21 g/mol
LogP3.16
Rot. Bonds3

About 2-bicyclo[2.2.1]heptanylmethyl 2,2,3,3,3-pentafluoropropanoate

2-bicyclo[2.2.1]heptanylmethyl 2,2,3,3,3-pentafluoropropanoate (PubChem CID 91694397) has the molecular formula C11H13F5O2 and a molecular weight of 272.21 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanylmethyl 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]heptanylmethyl 2,2,3,3,3-pentafluoropropanoate
PubChem CID91694397
Molecular FormulaC11H13F5O2
Molecular Weight272.21 g/mol
Exact Mass272.08
IUPAC Name2-bicyclo[2.2.1]heptanylmethyl 2,2,3,3,3-pentafluoropropanoate
SMILESO=C(OCC1CC2CCC1C2)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H13F5O2/c12-10(13,11(14,15)16)9(17)18-5-8-4-6-1-2-7(8)3-6/h6-8H,1-5H2
InChIKeyJQIFNNXRZJZTGK-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.21
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]heptanylmethyl 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of 2-bicyclo[2.2.1]heptanylmethyl 2,2,3,3,3-pentafluoropropanoate (CID 91694397) is 2-bicyclo[2.2.1]heptanylmethyl 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for 2-bicyclo[2.2.1]heptanylmethyl 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for 2-bicyclo[2.2.1]heptanylmethyl 2,2,3,3,3-pentafluoropropanoate is O=C(OCC1CC2CCC1C2)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-bicyclo[2.2.1]heptanylmethyl 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is JQIFNNXRZJZTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F5O2/c12-10(13,11(14,15)16)9(17)18-5-8-4-6-1-2-7(8)3-6/h6-8H,1-5H2.
What are the key properties of 2-bicyclo[2.2.1]heptanylmethyl 2,2,3,3,3-pentafluoropropanoate?
2-bicyclo[2.2.1]heptanylmethyl 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 272.21 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]heptanylmethyl 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 91694397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).