C1=CC(=C(C(=C1CN)F)OC2=CC(=CC(=C2)C#N)Cl)Cl
CAS: 1093254-29-5
Name: 3-[3-(aminomethyl)-6-chloro-2-fluorophenoxy]-5-chlorobenzonitrile
SMILES: C1=CC(=C(C(=C1CN)F)OC2=CC(=CC(=C2)C#N)Cl)Cl

Molecular Processing

Molecular formula
C14H9Cl2FN2O
Molecular weight
311.14
Exact mass
310.0076
XLogP
4.26
TPSA
59.04
H-bond donors
1
H-bond acceptors
3
Rotatable bonds
3
Heavy atoms
20
Rings
2
Aromatic rings
2
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
6
Covalent units
1
Fraction Csp3
0.071
Molar refractivity
75.54

Supplementary Information

InChIKey: WCXOLXMRYQMCRI-UHFFFAOYSA-N
Synonyme
1093254-29-5SCHEMBL3037532WCXOLXMRYQMCRI-UHFFFAOYSA-N3-(3-(Aminomethyl)-6-chloro-2-fluorophenoxy)-5-chlorobenzonitrile3-{[3-(aminomethyl)-6-chloro-2-fluorophenyl]oxy}-5-chlorobenzonitrile
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