(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate

C12H10F10O2 — CID 58481007

IUPAC(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1C(F)(F)C2(F)C(F)(F)C(F)(F)C1(F)C2(F)F
InChIInChI=1S/C12H10F10O2/c1-3-4(2)5(23)24-6-7(13)10(17,18)9(16,8(6,14)15)12(21,22)11(7,19)20/h4,6H,3H2,1-2H3
InChIKeyKXPHTGBVJPGVMR-UHFFFAOYSA-N
MW376.19 g/mol
LogP3.93
Rot. Bonds3

About (1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate

(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate (PubChem CID 58481007) has the molecular formula C12H10F10O2 and a molecular weight of 376.19 g/mol. Its IUPAC name is (1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate.

Molecular Properties

Compound Name(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate
PubChem CID58481007
Molecular FormulaC12H10F10O2
Molecular Weight376.19 g/mol
Exact Mass376.05
IUPAC Name(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1C(F)(F)C2(F)C(F)(F)C(F)(F)C1(F)C2(F)F
InChIInChI=1S/C12H10F10O2/c1-3-4(2)5(23)24-6-7(13)10(17,18)9(16,8(6,14)15)12(21,22)11(7,19)20/h4,6H,3H2,1-2H3
InChIKeyKXPHTGBVJPGVMR-UHFFFAOYSA-N
XLogP3.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.19
LogP ≤ 53.93
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 (1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate?
The IUPAC name of (1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate (CID 58481007) is (1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate.
What is the SMILES notation for (1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate?
The canonical SMILES for (1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate is CCC(C)C(=O)OC1C(F)(F)C2(F)C(F)(F)C(F)(F)C1(F)C2(F)F.
What is the InChIKey of (1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate?
The InChIKey is KXPHTGBVJPGVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F10O2/c1-3-4(2)5(23)24-6-7(13)10(17,18)9(16,8(6,14)15)12(21,22)11(7,19)20/h4,6H,3H2,1-2H3.
What are the key properties of (1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate?
(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate has a molecular weight of 376.19 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate is sourced from PubChem (CID 58481007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).