3,3,4,4,5,5,6,6,6-nonafluorohexyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

C14H11F9O2 — CID 88896341

IUPAC3,3,4,4,5,5,6,6,6-nonafluorohexyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
SMILESO=C(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=CC2C=CC1C2
InChIInChI=1S/C14H11F9O2/c15-11(16,12(17,18)13(19,20)14(21,22)23)3-4-25-10(24)9-6-7-1-2-8(9)5-7/h1-2,6-8H,3-5H2
InChIKeyFLTIXPYTAHXCIW-UHFFFAOYSA-N
MW382.22 g/mol
LogP4.52
Rot. Bonds6

About 3,3,4,4,5,5,6,6,6-nonafluorohexyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

3,3,4,4,5,5,6,6,6-nonafluorohexyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (PubChem CID 88896341) has the molecular formula C14H11F9O2 and a molecular weight of 382.22 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,6-nonafluorohexyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,6-nonafluorohexyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
PubChem CID88896341
Molecular FormulaC14H11F9O2
Molecular Weight382.22 g/mol
Exact Mass382.06
IUPAC Name3,3,4,4,5,5,6,6,6-nonafluorohexyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
SMILESO=C(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=CC2C=CC1C2
InChIInChI=1S/C14H11F9O2/c15-11(16,12(17,18)13(19,20)14(21,22)23)3-4-25-10(24)9-6-7-1-2-8(9)5-7/h1-2,6-8H,3-5H2
InChIKeyFLTIXPYTAHXCIW-UHFFFAOYSA-N
XLogP4.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.22
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,3,4,4,5,5,6,6,6-nonafluorohexyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,6-nonafluorohexyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The IUPAC name of 3,3,4,4,5,5,6,6,6-nonafluorohexyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (CID 88896341) is 3,3,4,4,5,5,6,6,6-nonafluorohexyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,6-nonafluorohexyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The canonical SMILES for 3,3,4,4,5,5,6,6,6-nonafluorohexyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is O=C(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=CC2C=CC1C2.
What is the InChIKey of 3,3,4,4,5,5,6,6,6-nonafluorohexyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The InChIKey is FLTIXPYTAHXCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F9O2/c15-11(16,12(17,18)13(19,20)14(21,22)23)3-4-25-10(24)9-6-7-1-2-8(9)5-7/h1-2,6-8H,3-5H2.
What are the key properties of 3,3,4,4,5,5,6,6,6-nonafluorohexyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
3,3,4,4,5,5,6,6,6-nonafluorohexyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate has a molecular weight of 382.22 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,6-nonafluorohexyl bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is sourced from PubChem (CID 88896341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).