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

C13H10F7N — CID 12507581

IUPAC1-(1,1,2,2,3,3,3-heptafluoropropyl)-4-methyl-3,4-dihydroisoquinoline
SMILESCC1CN=C(C(F)(F)C(F)(F)C(F)(F)F)c2ccccc21
InChIInChI=1S/C13H10F7N/c1-7-6-21-10(9-5-3-2-4-8(7)9)11(14,15)12(16,17)13(18,19)20/h2-5,7H,6H2,1H3
InChIKeyAAXNMHHBWHWOPX-UHFFFAOYSA-N
MW313.22 g/mol
LogP4.43
Rot. Bonds2

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

1-(1,1,2,2,3,3,3-heptafluoropropyl)-4-methyl-3,4-dihydroisoquinoline (PubChem CID 12507581) has the molecular formula C13H10F7N and a molecular weight of 313.22 g/mol. Its IUPAC name is 1-(1,1,2,2,3,3,3-heptafluoropropyl)-4-methyl-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name1-(1,1,2,2,3,3,3-heptafluoropropyl)-4-methyl-3,4-dihydroisoquinoline
PubChem CID12507581
Molecular FormulaC13H10F7N
Molecular Weight313.22 g/mol
Exact Mass313.07
IUPAC Name1-(1,1,2,2,3,3,3-heptafluoropropyl)-4-methyl-3,4-dihydroisoquinoline
SMILESCC1CN=C(C(F)(F)C(F)(F)C(F)(F)F)c2ccccc21
InChIInChI=1S/C13H10F7N/c1-7-6-21-10(9-5-3-2-4-8(7)9)11(14,15)12(16,17)13(18,19)20/h2-5,7H,6H2,1H3
InChIKeyAAXNMHHBWHWOPX-UHFFFAOYSA-N
XLogP4.43
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 54.43
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-methyl-3,4-dihydroisoquinoline?
The IUPAC name of 1-(1,1,2,2,3,3,3-heptafluoropropyl)-4-methyl-3,4-dihydroisoquinoline (CID 12507581) is 1-(1,1,2,2,3,3,3-heptafluoropropyl)-4-methyl-3,4-dihydroisoquinoline.
What is the SMILES notation for 1-(1,1,2,2,3,3,3-heptafluoropropyl)-4-methyl-3,4-dihydroisoquinoline?
The canonical SMILES for 1-(1,1,2,2,3,3,3-heptafluoropropyl)-4-methyl-3,4-dihydroisoquinoline is CC1CN=C(C(F)(F)C(F)(F)C(F)(F)F)c2ccccc21.
What is the InChIKey of 1-(1,1,2,2,3,3,3-heptafluoropropyl)-4-methyl-3,4-dihydroisoquinoline?
The InChIKey is AAXNMHHBWHWOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F7N/c1-7-6-21-10(9-5-3-2-4-8(7)9)11(14,15)12(16,17)13(18,19)20/h2-5,7H,6H2,1H3.
What are the key properties of 1-(1,1,2,2,3,3,3-heptafluoropropyl)-4-methyl-3,4-dihydroisoquinoline?
1-(1,1,2,2,3,3,3-heptafluoropropyl)-4-methyl-3,4-dihydroisoquinoline has a molecular weight of 313.22 g/mol, XLogP of 4.43, 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-methyl-3,4-dihydroisoquinoline is sourced from PubChem (CID 12507581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).