2-(4,4,4-trifluorobutyl)isoquinolin-2-ium iodide

C13H13F3IN — CID 14178034

IUPAC2-(4,4,4-trifluorobutyl)isoquinolin-2-ium iodide
SMILESFC(F)(F)CCC[n+]1ccc2ccccc2c1.[I-]
InChIInChI=1S/C13H13F3N.HI/c14-13(15,16)7-3-8-17-9-6-11-4-1-2-5-12(11)10-17;/h1-2,4-6,9-10H,3,7-8H2;1H/q+1;/p-1
InChIKeyUDEGJUCJMRXAJN-UHFFFAOYSA-M
MW367.15 g/mol
LogP0.47
Rot. Bonds3

About 2-(4,4,4-trifluorobutyl)isoquinolin-2-ium iodide

2-(4,4,4-trifluorobutyl)isoquinolin-2-ium iodide (PubChem CID 14178034) has the molecular formula C13H13F3IN and a molecular weight of 367.15 g/mol. Its IUPAC name is 2-(4,4,4-trifluorobutyl)isoquinolin-2-ium iodide.

Molecular Properties

Compound Name2-(4,4,4-trifluorobutyl)isoquinolin-2-ium iodide
PubChem CID14178034
Molecular FormulaC13H13F3IN
Molecular Weight367.15 g/mol
Exact Mass367.00
IUPAC Name2-(4,4,4-trifluorobutyl)isoquinolin-2-ium iodide
SMILESFC(F)(F)CCC[n+]1ccc2ccccc2c1.[I-]
InChIInChI=1S/C13H13F3N.HI/c14-13(15,16)7-3-8-17-9-6-11-4-1-2-5-12(11)10-17;/h1-2,4-6,9-10H,3,7-8H2;1H/q+1;/p-1
InChIKeyUDEGJUCJMRXAJN-UHFFFAOYSA-M
XLogP0.47
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.15
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4,4-trifluorobutyl)isoquinolin-2-ium iodide?
The IUPAC name of 2-(4,4,4-trifluorobutyl)isoquinolin-2-ium iodide (CID 14178034) is 2-(4,4,4-trifluorobutyl)isoquinolin-2-ium iodide.
What is the SMILES notation for 2-(4,4,4-trifluorobutyl)isoquinolin-2-ium iodide?
The canonical SMILES for 2-(4,4,4-trifluorobutyl)isoquinolin-2-ium iodide is FC(F)(F)CCC[n+]1ccc2ccccc2c1.[I-].
What is the InChIKey of 2-(4,4,4-trifluorobutyl)isoquinolin-2-ium iodide?
The InChIKey is UDEGJUCJMRXAJN-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13F3N.HI/c14-13(15,16)7-3-8-17-9-6-11-4-1-2-5-12(11)10-17;/h1-2,4-6,9-10H,3,7-8H2;1H/q+1;/p-1.
What are the key properties of 2-(4,4,4-trifluorobutyl)isoquinolin-2-ium iodide?
2-(4,4,4-trifluorobutyl)isoquinolin-2-ium iodide has a molecular weight of 367.15 g/mol, XLogP of 0.47, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,4-trifluorobutyl)isoquinolin-2-ium iodide is sourced from PubChem (CID 14178034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).