(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,3,3,4,4,4-heptafluorobutanoate

C14H17F7O2 — CID 565263

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCC1(C)C2CCC1(C)C(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)C2
InChIInChI=1S/C14H17F7O2/c1-10(2)7-4-5-11(10,3)8(6-7)23-9(22)12(15,16)13(17,18)14(19,20)21/h7-8H,4-6H2,1-3H3
InChIKeyKOALQGAPEWNVJF-UHFFFAOYSA-N
MW350.27 g/mol
LogP4.58
Rot. Bonds3

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,3,3,4,4,4-heptafluorobutanoate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 565263) has the molecular formula C14H17F7O2 and a molecular weight of 350.27 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID565263
Molecular FormulaC14H17F7O2
Molecular Weight350.27 g/mol
Exact Mass350.11
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCC1(C)C2CCC1(C)C(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)C2
InChIInChI=1S/C14H17F7O2/c1-10(2)7-4-5-11(10,3)8(6-7)23-9(22)12(15,16)13(17,18)14(19,20)21/h7-8H,4-6H2,1-3H3
InChIKeyKOALQGAPEWNVJF-UHFFFAOYSA-N
XLogP4.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.27
LogP ≤ 54.58
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 (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,3,3,4,4,4-heptafluorobutanoate (CID 565263) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,3,3,4,4,4-heptafluorobutanoate is CC1(C)C2CCC1(C)C(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)C2.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is KOALQGAPEWNVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F7O2/c1-10(2)7-4-5-11(10,3)8(6-7)23-9(22)12(15,16)13(17,18)14(19,20)21/h7-8H,4-6H2,1-3H3.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,3,3,4,4,4-heptafluorobutanoate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 350.27 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 565263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).