[2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylprop-2-enoate

C14H16F6O2 — CID 90253920

IUPAC[2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C1CC2CCC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H16F6O2/c1-7(2)11(21)22-12(13(15,16)17,14(18,19)20)10-6-8-3-4-9(10)5-8/h8-10H,1,3-6H2,2H3
InChIKeyOKCIUTVTMJVTIA-UHFFFAOYSA-N
MW330.27 g/mol
LogP4.41
Rot. Bonds3

About [2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylprop-2-enoate

[2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylprop-2-enoate (PubChem CID 90253920) has the molecular formula C14H16F6O2 and a molecular weight of 330.27 g/mol. Its IUPAC name is [2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylprop-2-enoate
PubChem CID90253920
Molecular FormulaC14H16F6O2
Molecular Weight330.27 g/mol
Exact Mass330.11
IUPAC Name[2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C1CC2CCC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H16F6O2/c1-7(2)11(21)22-12(13(15,16)17,14(18,19)20)10-6-8-3-4-9(10)5-8/h8-10H,1,3-6H2,2H3
InChIKeyOKCIUTVTMJVTIA-UHFFFAOYSA-N
XLogP4.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylprop-2-enoate (CID 90253920) is [2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C1CC2CCC1C2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylprop-2-enoate?
The InChIKey is OKCIUTVTMJVTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F6O2/c1-7(2)11(21)22-12(13(15,16)17,14(18,19)20)10-6-8-3-4-9(10)5-8/h8-10H,1,3-6H2,2H3.
What are the key properties of [2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylprop-2-enoate?
[2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylprop-2-enoate has a molecular weight of 330.27 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 90253920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).