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

C12H8F7N — CID 12507577

IUPAC1-(1,1,2,2,3,3,3-heptafluoropropyl)-3,4-dihydroisoquinoline
SMILESFC(F)(F)C(F)(F)C(F)(F)C1=NCCc2ccccc21
InChIInChI=1S/C12H8F7N/c13-10(14,11(15,16)12(17,18)19)9-8-4-2-1-3-7(8)5-6-20-9/h1-4H,5-6H2
InChIKeyNIQZSPRGVXXZDG-UHFFFAOYSA-N
MW299.19 g/mol
LogP3.86
Rot. Bonds2

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

1-(1,1,2,2,3,3,3-heptafluoropropyl)-3,4-dihydroisoquinoline (PubChem CID 12507577) has the molecular formula C12H8F7N and a molecular weight of 299.19 g/mol. Its IUPAC name is 1-(1,1,2,2,3,3,3-heptafluoropropyl)-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name1-(1,1,2,2,3,3,3-heptafluoropropyl)-3,4-dihydroisoquinoline
PubChem CID12507577
Molecular FormulaC12H8F7N
Molecular Weight299.19 g/mol
Exact Mass299.05
IUPAC Name1-(1,1,2,2,3,3,3-heptafluoropropyl)-3,4-dihydroisoquinoline
SMILESFC(F)(F)C(F)(F)C(F)(F)C1=NCCc2ccccc21
InChIInChI=1S/C12H8F7N/c13-10(14,11(15,16)12(17,18)19)9-8-4-2-1-3-7(8)5-6-20-9/h1-4H,5-6H2
InChIKeyNIQZSPRGVXXZDG-UHFFFAOYSA-N
XLogP3.86
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.19
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(1,1,2,2,3,3,3-heptafluoropropyl)-3,4-dihydroisoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,2,2,3,3,3-heptafluoropropyl)-3,4-dihydroisoquinoline?
The IUPAC name of 1-(1,1,2,2,3,3,3-heptafluoropropyl)-3,4-dihydroisoquinoline (CID 12507577) is 1-(1,1,2,2,3,3,3-heptafluoropropyl)-3,4-dihydroisoquinoline.
What is the SMILES notation for 1-(1,1,2,2,3,3,3-heptafluoropropyl)-3,4-dihydroisoquinoline?
The canonical SMILES for 1-(1,1,2,2,3,3,3-heptafluoropropyl)-3,4-dihydroisoquinoline is FC(F)(F)C(F)(F)C(F)(F)C1=NCCc2ccccc21.
What is the InChIKey of 1-(1,1,2,2,3,3,3-heptafluoropropyl)-3,4-dihydroisoquinoline?
The InChIKey is NIQZSPRGVXXZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F7N/c13-10(14,11(15,16)12(17,18)19)9-8-4-2-1-3-7(8)5-6-20-9/h1-4H,5-6H2.
What are the key properties of 1-(1,1,2,2,3,3,3-heptafluoropropyl)-3,4-dihydroisoquinoline?
1-(1,1,2,2,3,3,3-heptafluoropropyl)-3,4-dihydroisoquinoline has a molecular weight of 299.19 g/mol, XLogP of 3.86, 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)-3,4-dihydroisoquinoline is sourced from PubChem (CID 12507577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).