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Home > Fluorides > 116319-68-7
116319-68-7 | Isoquinolinium, 2-(4,4,4-trifluorobutyl)-, iodide (1:1)
CAS No: 116319-68-7 Catalog No: AG000C7Q MDL No:
Product Description
Catalog Number:
AG000C7Q
Chemical Name:
Isoquinolinium, 2-(4,4,4-trifluorobutyl)-, iodide (1:1)
CAS Number:
116319-68-7
Molecular Formula:
C13H13F3IN
Molecular Weight:
367.1487
IUPAC Name:
2-(4,4,4-trifluorobutyl)isoquinolin-2-ium;iodide
InChI:
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
InChI Key:
UDEGJUCJMRXAJN-UHFFFAOYSA-M
SMILES:
FC(CCC[n+]1ccc2c(c1)cccc2)(F)F.[I-]
Properties
Complexity:
239
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
367.004g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
367.154g/mol
Monoisotopic Mass:
367.004g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
3.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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