(2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl)methyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C17H18F10O2 — CID 20756276

IUPAC(2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl)methyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OCC3C(F)(F)C(F)(F)C(F)(F)C(F)(F)C3(F)F)C(C2)C1C
InChIInChI=1S/C17H18F10O2/c1-6-7(2)9-3-8(6)4-10(9)12(28)29-5-11-13(18,19)15(22,23)17(26,27)16(24,25)14(11,20)21/h6-11H,3-5H2,1-2H3
InChIKeyANWKCRZJQXSICW-UHFFFAOYSA-N
MW444.31 g/mol
LogP5.26
Rot. Bonds3

About (2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl)methyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

(2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl)methyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 20756276) has the molecular formula C17H18F10O2 and a molecular weight of 444.31 g/mol. Its IUPAC name is (2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl)methyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl)methyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID20756276
Molecular FormulaC17H18F10O2
Molecular Weight444.31 g/mol
Exact Mass444.11
IUPAC Name(2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl)methyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OCC3C(F)(F)C(F)(F)C(F)(F)C(F)(F)C3(F)F)C(C2)C1C
InChIInChI=1S/C17H18F10O2/c1-6-7(2)9-3-8(6)4-10(9)12(28)29-5-11-13(18,19)15(22,23)17(26,27)16(24,25)14(11,20)21/h6-11H,3-5H2,1-2H3
InChIKeyANWKCRZJQXSICW-UHFFFAOYSA-N
XLogP5.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.31
LogP ≤ 55.26
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 (2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl)methyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl)methyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 20756276) is (2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl)methyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl)methyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl)methyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C(=O)OCC3C(F)(F)C(F)(F)C(F)(F)C(F)(F)C3(F)F)C(C2)C1C.
What is the InChIKey of (2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl)methyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is ANWKCRZJQXSICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F10O2/c1-6-7(2)9-3-8(6)4-10(9)12(28)29-5-11-13(18,19)15(22,23)17(26,27)16(24,25)14(11,20)21/h6-11H,3-5H2,1-2H3.
What are the key properties of (2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl)methyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
(2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl)methyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 444.31 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl)methyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 20756276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).