5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylisoquinoline

C13H8F7N — CID 125474383

IUPAC5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylisoquinoline
SMILESCc1nccc2c(C(F)(F)C(F)(F)C(F)(F)F)cccc12
InChIInChI=1S/C13H8F7N/c1-7-8-3-2-4-10(9(8)5-6-21-7)11(14,15)12(16,17)13(18,19)20/h2-6H,1H3
InChIKeyPOBMIGAYJSMHRI-UHFFFAOYSA-N
MW311.20 g/mol
LogP4.83
Rot. Bonds2

About 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylisoquinoline

5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylisoquinoline (PubChem CID 125474383) has the molecular formula C13H8F7N and a molecular weight of 311.20 g/mol. Its IUPAC name is 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylisoquinoline.

Molecular Properties

Compound Name5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylisoquinoline
PubChem CID125474383
Molecular FormulaC13H8F7N
Molecular Weight311.20 g/mol
Exact Mass311.05
IUPAC Name5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylisoquinoline
SMILESCc1nccc2c(C(F)(F)C(F)(F)C(F)(F)F)cccc12
InChIInChI=1S/C13H8F7N/c1-7-8-3-2-4-10(9(8)5-6-21-7)11(14,15)12(16,17)13(18,19)20/h2-6H,1H3
InChIKeyPOBMIGAYJSMHRI-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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Related Compounds

(+-)-Dimethindene
CID 21855
Quinoline
CID 7047
Pheniramine
CID 4761
6-Methylquinoline
CID 7059
Isoquinoline
CID 8405
4-Methylquinoline
CID 10285
Benzo(F)Quinoline
CID 6796
5-Aminoisoquinoline
CID 70766
2-(3-Phenylpropyl)Pyridine
CID 459494
Lauryl Isoquinolinium Bromide
CID 7132
8-Methylquinoline
CID 11910
3-Methylquinoline
CID 11926

Frequently Asked Questions

What is the IUPAC name of 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylisoquinoline?
The IUPAC name of 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylisoquinoline (CID 125474383) is 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylisoquinoline.
What is the SMILES notation for 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylisoquinoline?
The canonical SMILES for 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylisoquinoline is Cc1nccc2c(C(F)(F)C(F)(F)C(F)(F)F)cccc12.
What is the InChIKey of 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylisoquinoline?
The InChIKey is POBMIGAYJSMHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F7N/c1-7-8-3-2-4-10(9(8)5-6-21-7)11(14,15)12(16,17)13(18,19)20/h2-6H,1H3.
What are the key properties of 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylisoquinoline?
5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-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 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylisoquinoline is sourced from PubChem (CID 125474383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).