2,2-dimethyl-5,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)furan

C14H8F18O — CID 23405388

IUPAC2,2-dimethyl-5,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)furan
SMILESCC1(C)C=CC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O1
InChIInChI=1S/C14H8F18O/c1-5(2)3-4-6(33-5,7(15,16)9(19,20)11(23,24)13(27,28)29)8(17,18)10(21,22)12(25,26)14(30,31)32/h3-4H,1-2H3
InChIKeyOJMUFAXOXGJVAN-UHFFFAOYSA-N
MW534.18 g/mol
LogP7.03
Rot. Bonds6

About 2,2-dimethyl-5,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)furan

2,2-dimethyl-5,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)furan (PubChem CID 23405388) has the molecular formula C14H8F18O and a molecular weight of 534.18 g/mol. Its IUPAC name is 2,2-dimethyl-5,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)furan.

Molecular Properties

Compound Name2,2-dimethyl-5,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)furan
PubChem CID23405388
Molecular FormulaC14H8F18O
Molecular Weight534.18 g/mol
Exact Mass534.03
IUPAC Name2,2-dimethyl-5,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)furan
SMILESCC1(C)C=CC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O1
InChIInChI=1S/C14H8F18O/c1-5(2)3-4-6(33-5,7(15,16)9(19,20)11(23,24)13(27,28)29)8(17,18)10(21,22)12(25,26)14(30,31)32/h3-4H,1-2H3
InChIKeyOJMUFAXOXGJVAN-UHFFFAOYSA-N
XLogP7.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.18
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)furan?
The IUPAC name of 2,2-dimethyl-5,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)furan (CID 23405388) is 2,2-dimethyl-5,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)furan.
What is the SMILES notation for 2,2-dimethyl-5,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)furan?
The canonical SMILES for 2,2-dimethyl-5,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)furan is CC1(C)C=CC(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O1.
What is the InChIKey of 2,2-dimethyl-5,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)furan?
The InChIKey is OJMUFAXOXGJVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F18O/c1-5(2)3-4-6(33-5,7(15,16)9(19,20)11(23,24)13(27,28)29)8(17,18)10(21,22)12(25,26)14(30,31)32/h3-4H,1-2H3.
What are the key properties of 2,2-dimethyl-5,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)furan?
2,2-dimethyl-5,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)furan has a molecular weight of 534.18 g/mol, XLogP of 7.03, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)furan is sourced from PubChem (CID 23405388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).