1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-one

C17H10F15NO — CID 15164364

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-one
SMILESO=C(N1CCc2ccccc2C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H10F15NO/c18-11(19,10(34)33-6-5-8-3-1-2-4-9(8)7-33)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)32/h1-4H,5-7H2
InChIKeyHSBXZSPWCOJWBZ-UHFFFAOYSA-N
MW529.24 g/mol
LogP5.95
Rot. Bonds6

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-one

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-one (PubChem CID 15164364) has the molecular formula C17H10F15NO and a molecular weight of 529.24 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-one
PubChem CID15164364
Molecular FormulaC17H10F15NO
Molecular Weight529.24 g/mol
Exact Mass529.05
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-one
SMILESO=C(N1CCc2ccccc2C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H10F15NO/c18-11(19,10(34)33-6-5-8-3-1-2-4-9(8)7-33)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)32/h1-4H,5-7H2
InChIKeyHSBXZSPWCOJWBZ-UHFFFAOYSA-N
XLogP5.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.24
LogP ≤ 55.95
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-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-one?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-one (CID 15164364) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-one?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-one is O=C(N1CCc2ccccc2C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-one?
The InChIKey is HSBXZSPWCOJWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F15NO/c18-11(19,10(34)33-6-5-8-3-1-2-4-9(8)7-33)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)32/h1-4H,5-7H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-one?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-one has a molecular weight of 529.24 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-one is sourced from PubChem (CID 15164364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).