2,3-dimethyl-5-(2,2,3,3,4,4,6,6,7,7,8,8,9,9-tetradecafluorononoxy)bicyclo[2.2.1]heptane

C18H20F14O — CID 59126170

IUPAC2,3-dimethyl-5-(2,2,3,3,4,4,6,6,7,7,8,8,9,9-tetradecafluorononoxy)bicyclo[2.2.1]heptane
SMILESCC1C2CC(OCC(F)(F)C(F)(F)C(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)F)C(C2)C1C
InChIInChI=1S/C18H20F14O/c1-7-8(2)10-3-9(7)4-11(10)33-6-15(25,26)17(29,30)13(21,22)5-14(23,24)18(31,32)16(27,28)12(19)20/h7-12H,3-6H2,1-2H3
InChIKeyZKDDHRIKMQHJKK-UHFFFAOYSA-N
MW518.33 g/mol
LogP7.15
Rot. Bonds10

About 2,3-dimethyl-5-(2,2,3,3,4,4,6,6,7,7,8,8,9,9-tetradecafluorononoxy)bicyclo[2.2.1]heptane

2,3-dimethyl-5-(2,2,3,3,4,4,6,6,7,7,8,8,9,9-tetradecafluorononoxy)bicyclo[2.2.1]heptane (PubChem CID 59126170) has the molecular formula C18H20F14O and a molecular weight of 518.33 g/mol. Its IUPAC name is 2,3-dimethyl-5-(2,2,3,3,4,4,6,6,7,7,8,8,9,9-tetradecafluorononoxy)bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2,3-dimethyl-5-(2,2,3,3,4,4,6,6,7,7,8,8,9,9-tetradecafluorononoxy)bicyclo[2.2.1]heptane
PubChem CID59126170
Molecular FormulaC18H20F14O
Molecular Weight518.33 g/mol
Exact Mass518.13
IUPAC Name2,3-dimethyl-5-(2,2,3,3,4,4,6,6,7,7,8,8,9,9-tetradecafluorononoxy)bicyclo[2.2.1]heptane
SMILESCC1C2CC(OCC(F)(F)C(F)(F)C(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)F)C(C2)C1C
InChIInChI=1S/C18H20F14O/c1-7-8(2)10-3-9(7)4-11(10)33-6-15(25,26)17(29,30)13(21,22)5-14(23,24)18(31,32)16(27,28)12(19)20/h7-12H,3-6H2,1-2H3
InChIKeyZKDDHRIKMQHJKK-UHFFFAOYSA-N
XLogP7.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.33
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Ethyl-5-methoxybicyclo[2.2.1]heptane
CID 19792960
Bicyclo[2.2.1]heptane, 2-ethyl-6-methoxy-
CID 91996442
2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecoxy)bicyclo[2.2.1]heptane
CID 102095187
2,3-Epoxy-5-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)bicyclo[2.2.1]heptane
CID 19013691
2,3-Epoxy-5,5-bis(trifluoromethyl)bicyclo-[2.2.1]heptane
CID 19013692
2,3-Epoxy-5,6,6-trifluoro-5-(trifluoromethyl)bicyclo[2.2.1]heptane
CID 19013693
6-(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)-3-oxatricyclo[3.2.1.02,4]octane
CID 19013694
2,3-Epoxy-5-(perfluorooctyl)bicyclo[2.2.1]heptane
CID 19013695
2,3-Epoxy-5-(perfluorohexyl)bicyclo[2.2.1]heptane
CID 19013696
2-Methyl-3-(2,2,3,3-tetrafluoro-4-methoxycyclobutyl)oxybicyclo[2.2.1]heptane
CID 20759712
2,2,3-Trifluoro-5,6-dimethyl-3-[4,4,4-trifluoro-3-octoxy-3-(trifluoromethyl)butyl]bicyclo[2.2.1]heptane
CID 20781749
2-[(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 20873007

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-5-(2,2,3,3,4,4,6,6,7,7,8,8,9,9-tetradecafluorononoxy)bicyclo[2.2.1]heptane?
The IUPAC name of 2,3-dimethyl-5-(2,2,3,3,4,4,6,6,7,7,8,8,9,9-tetradecafluorononoxy)bicyclo[2.2.1]heptane (CID 59126170) is 2,3-dimethyl-5-(2,2,3,3,4,4,6,6,7,7,8,8,9,9-tetradecafluorononoxy)bicyclo[2.2.1]heptane.
What is the SMILES notation for 2,3-dimethyl-5-(2,2,3,3,4,4,6,6,7,7,8,8,9,9-tetradecafluorononoxy)bicyclo[2.2.1]heptane?
The canonical SMILES for 2,3-dimethyl-5-(2,2,3,3,4,4,6,6,7,7,8,8,9,9-tetradecafluorononoxy)bicyclo[2.2.1]heptane is CC1C2CC(OCC(F)(F)C(F)(F)C(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)F)C(C2)C1C.
What is the InChIKey of 2,3-dimethyl-5-(2,2,3,3,4,4,6,6,7,7,8,8,9,9-tetradecafluorononoxy)bicyclo[2.2.1]heptane?
The InChIKey is ZKDDHRIKMQHJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F14O/c1-7-8(2)10-3-9(7)4-11(10)33-6-15(25,26)17(29,30)13(21,22)5-14(23,24)18(31,32)16(27,28)12(19)20/h7-12H,3-6H2,1-2H3.
What are the key properties of 2,3-dimethyl-5-(2,2,3,3,4,4,6,6,7,7,8,8,9,9-tetradecafluorononoxy)bicyclo[2.2.1]heptane?
2,3-dimethyl-5-(2,2,3,3,4,4,6,6,7,7,8,8,9,9-tetradecafluorononoxy)bicyclo[2.2.1]heptane has a molecular weight of 518.33 g/mol, XLogP of 7.15, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5-(2,2,3,3,4,4,6,6,7,7,8,8,9,9-tetradecafluorononoxy)bicyclo[2.2.1]heptane is sourced from PubChem (CID 59126170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).