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

C12H11F9O2 — CID 59360571

IUPAC(1,3,4,5,5,6,6,7,7-nonafluoro-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1C(F)C2(F)C(F)(F)C(F)(F)C1(F)C2(F)F
InChIInChI=1S/C12H11F9O2/c1-3-4(2)7(22)23-6-5(13)8(14)10(16,17)9(6,15)12(20,21)11(8,18)19/h4-6H,3H2,1-2H3
InChIKeyXREDMODRBJYPDX-UHFFFAOYSA-N
MW358.20 g/mol
LogP3.63
Rot. Bonds3

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

(1,3,4,5,5,6,6,7,7-nonafluoro-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate (PubChem CID 59360571) has the molecular formula C12H11F9O2 and a molecular weight of 358.20 g/mol. Its IUPAC name is (1,3,4,5,5,6,6,7,7-nonafluoro-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate.

Molecular Properties

Compound Name(1,3,4,5,5,6,6,7,7-nonafluoro-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate
PubChem CID59360571
Molecular FormulaC12H11F9O2
Molecular Weight358.20 g/mol
Exact Mass358.06
IUPAC Name(1,3,4,5,5,6,6,7,7-nonafluoro-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1C(F)C2(F)C(F)(F)C(F)(F)C1(F)C2(F)F
InChIInChI=1S/C12H11F9O2/c1-3-4(2)7(22)23-6-5(13)8(14)10(16,17)9(6,15)12(20,21)11(8,18)19/h4-6H,3H2,1-2H3
InChIKeyXREDMODRBJYPDX-UHFFFAOYSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.20
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1,3,4,5,5,6,6,7,7-nonafluoro-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate with MolForge

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Related Compounds

Norbornyl acetate
CID 101199
Acetic acid, trifluoro-, bicyclo[2.2.1]hept-2-yl ester
CID 548727
(+/-)-Exo-2-norbornyl butyrate
CID 10397441
Exo-2-acetoxynorbornane
CID 12594113
Isoborneol,heptafluorobutyrate (ester)
CID 565263
Borneol, pentafluoropropionate
CID 91700645
Glutaric acid, 2-norbornyl 1,1,1-trifluoroprop-2-yl ester
CID 91734298
Glutaric acid, 2-norbornyl 2,2,3,3-tetrafluoropropyl ester
CID 91736465
Glutaric acid, 2-norbornyl 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 91742783
(3-Trimethylsilyl-2-bicyclo[2.2.1]heptanyl) 2,2,2-trifluoroacetate
CID 155933750
(r)-Exo-2-norbornyl butyrate
CID 13919347
(r)-(+)-Endo-2-norbornyl acetate
CID 98052897

Frequently Asked Questions

What is the IUPAC name of (1,3,4,5,5,6,6,7,7-nonafluoro-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate?
The IUPAC name of (1,3,4,5,5,6,6,7,7-nonafluoro-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate (CID 59360571) is (1,3,4,5,5,6,6,7,7-nonafluoro-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate.
What is the SMILES notation for (1,3,4,5,5,6,6,7,7-nonafluoro-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate?
The canonical SMILES for (1,3,4,5,5,6,6,7,7-nonafluoro-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate is CCC(C)C(=O)OC1C(F)C2(F)C(F)(F)C(F)(F)C1(F)C2(F)F.
What is the InChIKey of (1,3,4,5,5,6,6,7,7-nonafluoro-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate?
The InChIKey is XREDMODRBJYPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F9O2/c1-3-4(2)7(22)23-6-5(13)8(14)10(16,17)9(6,15)12(20,21)11(8,18)19/h4-6H,3H2,1-2H3.
What are the key properties of (1,3,4,5,5,6,6,7,7-nonafluoro-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate?
(1,3,4,5,5,6,6,7,7-nonafluoro-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate has a molecular weight of 358.20 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3,4,5,5,6,6,7,7-nonafluoro-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate is sourced from PubChem (CID 59360571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).