1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptoxy)phenyl]isoquinoline

C22H10F15NO — CID 87483572

IUPAC1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptoxy)phenyl]isoquinoline
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Oc1ccc(-c2nccc3ccccc23)cc1
InChIInChI=1S/C22H10F15NO/c23-16(24,17(25,26)19(29,30)21(33,34)35)18(27,28)20(31,32)22(36,37)39-13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-38-15/h1-10H
InChIKeyQXOLSTNUTMZWBD-UHFFFAOYSA-N
MW589.30 g/mol
LogP8.61
Rot. Bonds8

About 1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptoxy)phenyl]isoquinoline

1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptoxy)phenyl]isoquinoline (PubChem CID 87483572) has the molecular formula C22H10F15NO and a molecular weight of 589.30 g/mol. Its IUPAC name is 1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptoxy)phenyl]isoquinoline.

Molecular Properties

Compound Name1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptoxy)phenyl]isoquinoline
PubChem CID87483572
Molecular FormulaC22H10F15NO
Molecular Weight589.30 g/mol
Exact Mass589.05
IUPAC Name1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptoxy)phenyl]isoquinoline
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Oc1ccc(-c2nccc3ccccc23)cc1
InChIInChI=1S/C22H10F15NO/c23-16(24,17(25,26)19(29,30)21(33,34)35)18(27,28)20(31,32)22(36,37)39-13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-38-15/h1-10H
InChIKeyQXOLSTNUTMZWBD-UHFFFAOYSA-N
XLogP8.61
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.30
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptoxy)phenyl]isoquinoline?
The IUPAC name of 1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptoxy)phenyl]isoquinoline (CID 87483572) is 1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptoxy)phenyl]isoquinoline.
What is the SMILES notation for 1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptoxy)phenyl]isoquinoline?
The canonical SMILES for 1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptoxy)phenyl]isoquinoline is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Oc1ccc(-c2nccc3ccccc23)cc1.
What is the InChIKey of 1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptoxy)phenyl]isoquinoline?
The InChIKey is QXOLSTNUTMZWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10F15NO/c23-16(24,17(25,26)19(29,30)21(33,34)35)18(27,28)20(31,32)22(36,37)39-13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-38-15/h1-10H.
What are the key properties of 1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptoxy)phenyl]isoquinoline?
1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptoxy)phenyl]isoquinoline has a molecular weight of 589.30 g/mol, XLogP of 8.61, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptoxy)phenyl]isoquinoline is sourced from PubChem (CID 87483572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).