2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-hexadecafluoro-1-(1,1,2,3,3-pentafluoroprop-2-enyl)quinoline

C12F21N — CID 88680708

IUPAC2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-hexadecafluoro-1-(1,1,2,3,3-pentafluoroprop-2-enyl)quinoline
SMILESFC(F)=C(F)C(F)(F)N1C(F)(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C12F
InChIInChI=1S/C12F21N/c13-1(2(14)15)3(16,17)34-11(31)4(18,6(21,22)10(29,30)12(34,32)33)5(19,20)7(23,24)8(25,26)9(11,27)28
InChIKeyJZWOHIJKFDDEJI-UHFFFAOYSA-N
MW557.10 g/mol
LogP6.76
Rot. Bonds2

About 2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-hexadecafluoro-1-(1,1,2,3,3-pentafluoroprop-2-enyl)quinoline

2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-hexadecafluoro-1-(1,1,2,3,3-pentafluoroprop-2-enyl)quinoline (PubChem CID 88680708) has the molecular formula C12F21N and a molecular weight of 557.10 g/mol. Its IUPAC name is 2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-hexadecafluoro-1-(1,1,2,3,3-pentafluoroprop-2-enyl)quinoline.

Molecular Properties

Compound Name2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-hexadecafluoro-1-(1,1,2,3,3-pentafluoroprop-2-enyl)quinoline
PubChem CID88680708
Molecular FormulaC12F21N
Molecular Weight557.10 g/mol
Exact Mass556.97
IUPAC Name2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-hexadecafluoro-1-(1,1,2,3,3-pentafluoroprop-2-enyl)quinoline
SMILESFC(F)=C(F)C(F)(F)N1C(F)(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C12F
InChIInChI=1S/C12F21N/c13-1(2(14)15)3(16,17)34-11(31)4(18,6(21,22)10(29,30)12(34,32)33)5(19,20)7(23,24)8(25,26)9(11,27)28
InChIKeyJZWOHIJKFDDEJI-UHFFFAOYSA-N
XLogP6.76
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.10
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-hexadecafluoro-1-(1,1,2,3,3-pentafluoroprop-2-enyl)quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-hexadecafluoro-1-(1,1,2,3,3-pentafluoroprop-2-enyl)quinoline?
The IUPAC name of 2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-hexadecafluoro-1-(1,1,2,3,3-pentafluoroprop-2-enyl)quinoline (CID 88680708) is 2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-hexadecafluoro-1-(1,1,2,3,3-pentafluoroprop-2-enyl)quinoline.
What is the SMILES notation for 2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-hexadecafluoro-1-(1,1,2,3,3-pentafluoroprop-2-enyl)quinoline?
The canonical SMILES for 2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-hexadecafluoro-1-(1,1,2,3,3-pentafluoroprop-2-enyl)quinoline is FC(F)=C(F)C(F)(F)N1C(F)(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C12F.
What is the InChIKey of 2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-hexadecafluoro-1-(1,1,2,3,3-pentafluoroprop-2-enyl)quinoline?
The InChIKey is JZWOHIJKFDDEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12F21N/c13-1(2(14)15)3(16,17)34-11(31)4(18,6(21,22)10(29,30)12(34,32)33)5(19,20)7(23,24)8(25,26)9(11,27)28.
What are the key properties of 2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-hexadecafluoro-1-(1,1,2,3,3-pentafluoroprop-2-enyl)quinoline?
2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-hexadecafluoro-1-(1,1,2,3,3-pentafluoroprop-2-enyl)quinoline has a molecular weight of 557.10 g/mol, XLogP of 6.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-hexadecafluoro-1-(1,1,2,3,3-pentafluoroprop-2-enyl)quinoline is sourced from PubChem (CID 88680708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).