1-(7,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one

C13H8Cl2F7NO — CID 633925

IUPAC1-(7,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one
SMILESO=C(N1CCc2ccc(Cl)c(Cl)c2C1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H8Cl2F7NO/c14-8-2-1-6-3-4-23(5-7(6)9(8)15)10(24)11(16,17)12(18,19)13(20,21)22/h1-2H,3-5H2
InChIKeyFTRGMJSIKXUBSI-UHFFFAOYSA-N
MW398.11 g/mol
LogP4.71
Rot. Bonds2

About 1-(7,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one

1-(7,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one (PubChem CID 633925) has the molecular formula C13H8Cl2F7NO and a molecular weight of 398.11 g/mol. Its IUPAC name is 1-(7,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one.

Molecular Properties

Compound Name1-(7,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one
PubChem CID633925
Molecular FormulaC13H8Cl2F7NO
Molecular Weight398.11 g/mol
Exact Mass396.99
IUPAC Name1-(7,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one
SMILESO=C(N1CCc2ccc(Cl)c(Cl)c2C1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H8Cl2F7NO/c14-8-2-1-6-3-4-23(5-7(6)9(8)15)10(24)11(16,17)12(18,19)13(20,21)22/h1-2H,3-5H2
InChIKeyFTRGMJSIKXUBSI-UHFFFAOYSA-N
XLogP4.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.11
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(7,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one with MolForge

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Related Compounds

7,8-Dichloro-2-ethyl-1,2,3,4-tetrahydro-isoquinoline
CID 21393811
7,8-Dichloro-2-propyl-1,2,3,4-tetrahydro-isoquinoline
CID 44377597
1-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 97007024
2-(Trifluoroacetyl)-6,7-dichloro-1,2,3,4-tetrahydroisoquinoline
CID 57692450
1-(5,7-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 101994676
1-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 101994677
1-(7,8-Dichloroisoquinolin-2(1H)-yl)ethan-1-one
CID 12624922
1-(5-Chloro-3,4-dihydro-2(1H)-isoquinolinyl)-2,2,2-trifluoroethanone
CID 53415728
1-(6,7-Dichloroisoquinolin-2(1H)-yl)ethan-1-one
CID 12624923
7,8-Dichlorotetrahydroisoquinoline, PFP
CID 599157
7,8-Dichloro-2-methyl-1,2,3,4-tetrahydroisoquinoline
CID 21393851
1-(7-chloro-3,4-dihydroisoquinolin-2(1H)-yl)-2,2,2-trifluoroethanone
CID 57443735

Frequently Asked Questions

What is the IUPAC name of 1-(7,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one?
The IUPAC name of 1-(7,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one (CID 633925) is 1-(7,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one.
What is the SMILES notation for 1-(7,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one?
The canonical SMILES for 1-(7,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one is O=C(N1CCc2ccc(Cl)c(Cl)c2C1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(7,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one?
The InChIKey is FTRGMJSIKXUBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2F7NO/c14-8-2-1-6-3-4-23(5-7(6)9(8)15)10(24)11(16,17)12(18,19)13(20,21)22/h1-2H,3-5H2.
What are the key properties of 1-(7,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one?
1-(7,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one has a molecular weight of 398.11 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one is sourced from PubChem (CID 633925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).