1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)isoquinoline

C16H6F15N — CID 12507587

IUPAC1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)isoquinoline
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nccc2ccccc12
InChIInChI=1S/C16H6F15N/c17-10(18,9-8-4-2-1-3-7(8)5-6-32-9)11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)31/h1-6H
InChIKeyXWKPAJFGQGHCIZ-UHFFFAOYSA-N
MW497.20 g/mol
LogP7.07
Rot. Bonds6

About 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)isoquinoline

1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)isoquinoline (PubChem CID 12507587) has the molecular formula C16H6F15N and a molecular weight of 497.20 g/mol. Its IUPAC name is 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)isoquinoline.

Molecular Properties

Compound Name1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)isoquinoline
PubChem CID12507587
Molecular FormulaC16H6F15N
Molecular Weight497.20 g/mol
Exact Mass497.03
IUPAC Name1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)isoquinoline
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nccc2ccccc12
InChIInChI=1S/C16H6F15N/c17-10(18,9-8-4-2-1-3-7(8)5-6-32-9)11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)31/h1-6H
InChIKeyXWKPAJFGQGHCIZ-UHFFFAOYSA-N
XLogP7.07
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.20
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)isoquinoline with MolForge

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Related Compounds

1-(1,1,2,2,3,3,3-heptafluoropropyl)isoquinoline
CID 12507585
1-(1,1-difluoroethyl)isoquinoline
CID 150195084
1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)naphthalene
CID 12871981
2-isoquinolin-1-yl-2-methylpropan-1-amine
CID 116995215
1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptoxy)phenyl]isoquinoline
CID 87483572
1-(1,1,2,2,3,3,3-heptafluoropropyl)-4-methylisoquinoline
CID 12507589
1-(1-chloro-2-methyl-1-phenylpropyl)isoquinoline
CID 163213075
6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-13-(trifluoromethyl)pentacene
CID 102598930
ethane;isoquinolin-1-ylmethanamine
CID 145267324
5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-1,10-phenanthroline
CID 102266958
2-ethyl-2-isoquinolin-1-yl-3,3-dimethylbutanamide
CID 135329525
5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylisoquinoline
CID 125474383

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)isoquinoline?
The IUPAC name of 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)isoquinoline (CID 12507587) is 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)isoquinoline.
What is the SMILES notation for 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)isoquinoline?
The canonical SMILES for 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)isoquinoline is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nccc2ccccc12.
What is the InChIKey of 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)isoquinoline?
The InChIKey is XWKPAJFGQGHCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6F15N/c17-10(18,9-8-4-2-1-3-7(8)5-6-32-9)11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)31/h1-6H.
What are the key properties of 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)isoquinoline?
1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)isoquinoline has a molecular weight of 497.20 g/mol, XLogP of 7.07, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)isoquinoline is sourced from PubChem (CID 12507587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).