1-(1,1,2,2,3,3,3-heptafluoropropyl)-4-methylisoquinoline

C13H8F7N — CID 12507589

IUPAC1-(1,1,2,2,3,3,3-heptafluoropropyl)-4-methylisoquinoline
SMILESCc1cnc(C(F)(F)C(F)(F)C(F)(F)F)c2ccccc12
InChIInChI=1S/C13H8F7N/c1-7-6-21-10(9-5-3-2-4-8(7)9)11(14,15)12(16,17)13(18,19)20/h2-6H,1H3
InChIKeyAVOIPCNIYXAITQ-UHFFFAOYSA-N
MW311.20 g/mol
LogP4.83
Rot. Bonds2

About 1-(1,1,2,2,3,3,3-heptafluoropropyl)-4-methylisoquinoline

1-(1,1,2,2,3,3,3-heptafluoropropyl)-4-methylisoquinoline (PubChem CID 12507589) has the molecular formula C13H8F7N and a molecular weight of 311.20 g/mol. Its IUPAC name is 1-(1,1,2,2,3,3,3-heptafluoropropyl)-4-methylisoquinoline.

Molecular Properties

Compound Name1-(1,1,2,2,3,3,3-heptafluoropropyl)-4-methylisoquinoline
PubChem CID12507589
Molecular FormulaC13H8F7N
Molecular Weight311.20 g/mol
Exact Mass311.05
IUPAC Name1-(1,1,2,2,3,3,3-heptafluoropropyl)-4-methylisoquinoline
SMILESCc1cnc(C(F)(F)C(F)(F)C(F)(F)F)c2ccccc12
InChIInChI=1S/C13H8F7N/c1-7-6-21-10(9-5-3-2-4-8(7)9)11(14,15)12(16,17)13(18,19)20/h2-6H,1H3
InChIKeyAVOIPCNIYXAITQ-UHFFFAOYSA-N
XLogP4.83
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 54.83
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)-4-methylisoquinoline?
The IUPAC name of 1-(1,1,2,2,3,3,3-heptafluoropropyl)-4-methylisoquinoline (CID 12507589) is 1-(1,1,2,2,3,3,3-heptafluoropropyl)-4-methylisoquinoline.
What is the SMILES notation for 1-(1,1,2,2,3,3,3-heptafluoropropyl)-4-methylisoquinoline?
The canonical SMILES for 1-(1,1,2,2,3,3,3-heptafluoropropyl)-4-methylisoquinoline is Cc1cnc(C(F)(F)C(F)(F)C(F)(F)F)c2ccccc12.
What is the InChIKey of 1-(1,1,2,2,3,3,3-heptafluoropropyl)-4-methylisoquinoline?
The InChIKey is AVOIPCNIYXAITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F7N/c1-7-6-21-10(9-5-3-2-4-8(7)9)11(14,15)12(16,17)13(18,19)20/h2-6H,1H3.
What are the key properties of 1-(1,1,2,2,3,3,3-heptafluoropropyl)-4-methylisoquinoline?
1-(1,1,2,2,3,3,3-heptafluoropropyl)-4-methylisoquinoline has a molecular weight of 311.20 g/mol, XLogP of 4.83, 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)-4-methylisoquinoline is sourced from PubChem (CID 12507589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).