2,2,3,3,4,4,5-heptafluorohexyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C16H21F7O2 — CID 89254742

IUPAC2,2,3,3,4,4,5-heptafluorohexyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(C)F)C(C2)C1C
InChIInChI=1S/C16H21F7O2/c1-7-8(2)11-4-10(7)5-12(11)13(24)25-6-14(18,19)16(22,23)15(20,21)9(3)17/h7-12H,4-6H2,1-3H3
InChIKeyAKAGJPFOZMOIOT-UHFFFAOYSA-N
MW378.33 g/mol
LogP4.72
Rot. Bonds6

About 2,2,3,3,4,4,5-heptafluorohexyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

2,2,3,3,4,4,5-heptafluorohexyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 89254742) has the molecular formula C16H21F7O2 and a molecular weight of 378.33 g/mol. Its IUPAC name is 2,2,3,3,4,4,5-heptafluorohexyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name2,2,3,3,4,4,5-heptafluorohexyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID89254742
Molecular FormulaC16H21F7O2
Molecular Weight378.33 g/mol
Exact Mass378.14
IUPAC Name2,2,3,3,4,4,5-heptafluorohexyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(C)F)C(C2)C1C
InChIInChI=1S/C16H21F7O2/c1-7-8(2)11-4-10(7)5-12(11)13(24)25-6-14(18,19)16(22,23)15(20,21)9(3)17/h7-12H,4-6H2,1-3H3
InChIKeyAKAGJPFOZMOIOT-UHFFFAOYSA-N
XLogP4.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 54.72
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 2,2,3,3,4,4,5-heptafluorohexyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 2,2,3,3,4,4,5-heptafluorohexyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 89254742) is 2,2,3,3,4,4,5-heptafluorohexyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 2,2,3,3,4,4,5-heptafluorohexyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 2,2,3,3,4,4,5-heptafluorohexyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(C)F)C(C2)C1C.
What is the InChIKey of 2,2,3,3,4,4,5-heptafluorohexyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is AKAGJPFOZMOIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F7O2/c1-7-8(2)11-4-10(7)5-12(11)13(24)25-6-14(18,19)16(22,23)15(20,21)9(3)17/h7-12H,4-6H2,1-3H3.
What are the key properties of 2,2,3,3,4,4,5-heptafluorohexyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
2,2,3,3,4,4,5-heptafluorohexyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 378.33 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5-heptafluorohexyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 89254742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).