Name: (+/−)-isopropyl 5-[(3,5-bistrifluoromethyl-benzyl)-cyano-amino]-8-chloro-2,3,4,5-tetrahydrobenzo[b]azepine-1-carboxylate
SMILES:
CC(C)OC(=O)N1CCCC(N(C#N)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(Cl)cc21Molecular Processing
Molecular formula
C24H22ClF6N3O2
Molecular weight
533.9
Exact mass
533.1305
XLogP
7.55
TPSA
56.57
H-bond donors
0
H-bond acceptors
4
Rotatable bonds
4
Heavy atoms
36
Rings
3
Aromatic rings
2
Saturated rings
0
Aliphatic rings
1
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
12
Covalent units
1
Fraction Csp3
0.417
Molar refractivity
119.99
Supplementary Information
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