1-iodo-2-methyl-6-(trifluoromethyl)isoquinolin-2-ium

C11H8F3IN+ — CID 170259581

IUPAC1-iodo-2-methyl-6-(trifluoromethyl)isoquinolin-2-ium
SMILESC[n+]1ccc2cc(C(F)(F)F)ccc2c1I
InChIInChI=1S/C11H8F3IN/c1-16-5-4-7-6-8(11(12,13)14)2-3-9(7)10(16)15/h2-6H,1H3/q+1
InChIKeyXZTKFGRAMQWBFS-UHFFFAOYSA-N
MW338.09 g/mol
LogP3.29
Rot. Bonds

About 1-iodo-2-methyl-6-(trifluoromethyl)isoquinolin-2-ium

1-iodo-2-methyl-6-(trifluoromethyl)isoquinolin-2-ium (PubChem CID 170259581) has the molecular formula C11H8F3IN+ and a molecular weight of 338.09 g/mol. Its IUPAC name is 1-iodo-2-methyl-6-(trifluoromethyl)isoquinolin-2-ium.

Molecular Properties

Compound Name1-iodo-2-methyl-6-(trifluoromethyl)isoquinolin-2-ium
PubChem CID170259581
Molecular FormulaC11H8F3IN+
Molecular Weight338.09 g/mol
Exact Mass337.96
IUPAC Name1-iodo-2-methyl-6-(trifluoromethyl)isoquinolin-2-ium
SMILESC[n+]1ccc2cc(C(F)(F)F)ccc2c1I
InChIInChI=1S/C11H8F3IN/c1-16-5-4-7-6-8(11(12,13)14)2-3-9(7)10(16)15/h2-6H,1H3/q+1
InChIKeyXZTKFGRAMQWBFS-UHFFFAOYSA-N
XLogP3.29
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.09
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3,10-bis(trifluoromethyl)picene
CID 88902241
2-methyl-1-(3-methylnaphthalen-2-yl)-6-(trifluoromethyl)isoquinolin-2-ium
CID 166054517
10-methyl-3-(trifluoromethyl)naphtho[1,2-b]phenanthrene
CID 58426666
2,11-bis(trifluoromethyl)picene
CID 88902337
2-iodo-5-(trifluoromethyl)-1-benzothiophene
CID 122476384
(NE)-N-[[1-methyl-4-(trifluoromethyl)pyridin-1-ium-2-yl]methylidene]hydroxylamine
CID 146317491
3-(4-methylphenyl)-10-[4-(trifluoromethyl)phenyl]picene
CID 58426560
ethane;9-methyl-2,7-bis(trifluoromethyl)carbazole
CID 142508322
4-(3,5-dimethylphenyl)-8-(trifluoromethyl)benzo[f]isoquinoline
CID 154589438
6-tert-butyl-2-methyl-1-(4-methyl-3-pyridinyl)isoquinolin-2-ium
CID 155639106
4-bromo-7-(trifluoromethyl)isoquinoline
CID 131699987
3-amino-6-(trifluoromethyl)naphthalen-1-ol
CID 105484357

Frequently Asked Questions

What is the IUPAC name of 1-iodo-2-methyl-6-(trifluoromethyl)isoquinolin-2-ium?
The IUPAC name of 1-iodo-2-methyl-6-(trifluoromethyl)isoquinolin-2-ium (CID 170259581) is 1-iodo-2-methyl-6-(trifluoromethyl)isoquinolin-2-ium.
What is the SMILES notation for 1-iodo-2-methyl-6-(trifluoromethyl)isoquinolin-2-ium?
The canonical SMILES for 1-iodo-2-methyl-6-(trifluoromethyl)isoquinolin-2-ium is C[n+]1ccc2cc(C(F)(F)F)ccc2c1I.
What is the InChIKey of 1-iodo-2-methyl-6-(trifluoromethyl)isoquinolin-2-ium?
The InChIKey is XZTKFGRAMQWBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3IN/c1-16-5-4-7-6-8(11(12,13)14)2-3-9(7)10(16)15/h2-6H,1H3/q+1.
What are the key properties of 1-iodo-2-methyl-6-(trifluoromethyl)isoquinolin-2-ium?
1-iodo-2-methyl-6-(trifluoromethyl)isoquinolin-2-ium has a molecular weight of 338.09 g/mol, XLogP of 3.29, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-2-methyl-6-(trifluoromethyl)isoquinolin-2-ium is sourced from PubChem (CID 170259581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).