1-(1,1,2,2,3,3,3-heptafluoropropyl)isoquinoline

C12H6F7N — CID 12507585

IUPAC1-(1,1,2,2,3,3,3-heptafluoropropyl)isoquinoline
SMILESFC(F)(F)C(F)(F)C(F)(F)c1nccc2ccccc12
InChIInChI=1S/C12H6F7N/c13-10(14,11(15,16)12(17,18)19)9-8-4-2-1-3-7(8)5-6-20-9/h1-6H
InChIKeyCRZJFNOYZUCWPJ-UHFFFAOYSA-N
MW297.17 g/mol
LogP4.52
Rot. Bonds2

About 1-(1,1,2,2,3,3,3-heptafluoropropyl)isoquinoline

1-(1,1,2,2,3,3,3-heptafluoropropyl)isoquinoline (PubChem CID 12507585) has the molecular formula C12H6F7N and a molecular weight of 297.17 g/mol. Its IUPAC name is 1-(1,1,2,2,3,3,3-heptafluoropropyl)isoquinoline.

Molecular Properties

Compound Name1-(1,1,2,2,3,3,3-heptafluoropropyl)isoquinoline
PubChem CID12507585
Molecular FormulaC12H6F7N
Molecular Weight297.17 g/mol
Exact Mass297.04
IUPAC Name1-(1,1,2,2,3,3,3-heptafluoropropyl)isoquinoline
SMILESFC(F)(F)C(F)(F)C(F)(F)c1nccc2ccccc12
InChIInChI=1S/C12H6F7N/c13-10(14,11(15,16)12(17,18)19)9-8-4-2-1-3-7(8)5-6-20-9/h1-6H
InChIKeyCRZJFNOYZUCWPJ-UHFFFAOYSA-N
XLogP4.52
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.17
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1,2,2,3,3,3-heptafluoropropyl)isoquinoline?
The IUPAC name of 1-(1,1,2,2,3,3,3-heptafluoropropyl)isoquinoline (CID 12507585) is 1-(1,1,2,2,3,3,3-heptafluoropropyl)isoquinoline.
What is the SMILES notation for 1-(1,1,2,2,3,3,3-heptafluoropropyl)isoquinoline?
The canonical SMILES for 1-(1,1,2,2,3,3,3-heptafluoropropyl)isoquinoline is FC(F)(F)C(F)(F)C(F)(F)c1nccc2ccccc12.
What is the InChIKey of 1-(1,1,2,2,3,3,3-heptafluoropropyl)isoquinoline?
The InChIKey is CRZJFNOYZUCWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F7N/c13-10(14,11(15,16)12(17,18)19)9-8-4-2-1-3-7(8)5-6-20-9/h1-6H.
What are the key properties of 1-(1,1,2,2,3,3,3-heptafluoropropyl)isoquinoline?
1-(1,1,2,2,3,3,3-heptafluoropropyl)isoquinoline has a molecular weight of 297.17 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,2,2,3,3,3-heptafluoropropyl)isoquinoline is sourced from PubChem (CID 12507585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).