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89707-45-9 | Ethanamine, N,N-diethyl-2-[[1-(2-fluorophenyl)-3-isoquinolinyl]thio]-
CAS No: 89707-45-9 Catalog No: AG0042LG MDL No:
Product Description
Catalog Number:
AG0042LG
Chemical Name:
Ethanamine, N,N-diethyl-2-[[1-(2-fluorophenyl)-3-isoquinolinyl]thio]-
CAS Number:
89707-45-9
Molecular Formula:
C21H23FN2S
Molecular Weight:
354.4841
IUPAC Name:
N,N-diethyl-2-[1-(2-fluorophenyl)isoquinolin-3-yl]sulfanylethanamine
InChI:
InChI=1S/C21H23FN2S/c1-3-24(4-2)13-14-25-20-15-16-9-5-6-10-17(16)21(23-20)18-11-7-8-12-19(18)22/h5-12,15H,3-4,13-14H2,1-2H3
InChI Key:
IXRPDSKJGRETDC-UHFFFAOYSA-N
SMILES:
CCN(CCSc1cc2ccccc2c(n1)c1ccccc1F)CC
Properties
Complexity:
390
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
354.157g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
354.487g/mol
Monoisotopic Mass:
354.157g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
41.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.5
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