3-[3-(aminomethyl)-6-chloro-2-fluorophenoxy]-2,5-dichlorobenzonitrile;3-[3-(azidomethyl)-6-chloro-2-fluorophenoxy]-2,5-dichlorobenzonitrile

C28H14Cl6F2N6O2 — CID 158780695

IUPAC3-[3-(aminomethyl)-6-chloro-2-fluorophenoxy]-2,5-dichlorobenzonitrile;3-[3-(azidomethyl)-6-chloro-2-fluorophenoxy]-2,5-dichlorobenzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2c(Cl)ccc(CN)c2F)c1Cl.N#Cc1cc(Cl)cc(Oc2c(Cl)ccc(CN=[N+]=[N-])c2F)c1Cl
InChIInChI=1S/C14H6Cl3FN4O.C14H8Cl3FN2O/c15-9-3-8(5-19)12(17)11(4-9)23-14-10(16)2-1-7(13(14)18)6-21-22-20;15-9-3-8(6-20)12(17)11(4-9)21-14-10(16)2-1-7(5-19)13(14)18/h1-4H,6H2;1-4H,5,19H2
InChIKeyIRARVZKHNYGWGT-UHFFFAOYSA-N
MW717.17 g/mol
LogP11.17
Rot. Bonds7

About 3-[3-(aminomethyl)-6-chloro-2-fluorophenoxy]-2,5-dichlorobenzonitrile;3-[3-(azidomethyl)-6-chloro-2-fluorophenoxy]-2,5-dichlorobenzonitrile

3-[3-(aminomethyl)-6-chloro-2-fluorophenoxy]-2,5-dichlorobenzonitrile;3-[3-(azidomethyl)-6-chloro-2-fluorophenoxy]-2,5-dichlorobenzonitrile (PubChem CID 158780695) has the molecular formula C28H14Cl6F2N6O2 and a molecular weight of 717.17 g/mol. Its IUPAC name is 3-[3-(aminomethyl)-6-chloro-2-fluorophenoxy]-2,5-dichlorobenzonitrile;3-[3-(azidomethyl)-6-chloro-2-fluorophenoxy]-2,5-dichlorobenzonitrile.

Molecular Properties

Compound Name3-[3-(aminomethyl)-6-chloro-2-fluorophenoxy]-2,5-dichlorobenzonitrile;3-[3-(azidomethyl)-6-chloro-2-fluorophenoxy]-2,5-dichlorobenzonitrile
PubChem CID158780695
Molecular FormulaC28H14Cl6F2N6O2
Molecular Weight717.17 g/mol
Exact Mass713.93
IUPAC Name3-[3-(aminomethyl)-6-chloro-2-fluorophenoxy]-2,5-dichlorobenzonitrile;3-[3-(azidomethyl)-6-chloro-2-fluorophenoxy]-2,5-dichlorobenzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2c(Cl)ccc(CN)c2F)c1Cl.N#Cc1cc(Cl)cc(Oc2c(Cl)ccc(CN=[N+]=[N-])c2F)c1Cl
InChIInChI=1S/C14H6Cl3FN4O.C14H8Cl3FN2O/c15-9-3-8(5-19)12(17)11(4-9)23-14-10(16)2-1-7(13(14)18)6-21-22-20;15-9-3-8(6-20)12(17)11(4-9)21-14-10(16)2-1-7(5-19)13(14)18/h1-4H,6H2;1-4H,5,19H2
InChIKeyIRARVZKHNYGWGT-UHFFFAOYSA-N
XLogP11.17
TPSA140.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.17
LogP ≤ 511.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(aminomethyl)-6-chloro-2-fluorophenoxy]-2,5-dichlorobenzonitrile;3-[3-(azidomethyl)-6-chloro-2-fluorophenoxy]-2,5-dichlorobenzonitrile?
The IUPAC name of 3-[3-(aminomethyl)-6-chloro-2-fluorophenoxy]-2,5-dichlorobenzonitrile;3-[3-(azidomethyl)-6-chloro-2-fluorophenoxy]-2,5-dichlorobenzonitrile (CID 158780695) is 3-[3-(aminomethyl)-6-chloro-2-fluorophenoxy]-2,5-dichlorobenzonitrile;3-[3-(azidomethyl)-6-chloro-2-fluorophenoxy]-2,5-dichlorobenzonitrile.
What is the SMILES notation for 3-[3-(aminomethyl)-6-chloro-2-fluorophenoxy]-2,5-dichlorobenzonitrile;3-[3-(azidomethyl)-6-chloro-2-fluorophenoxy]-2,5-dichlorobenzonitrile?
The canonical SMILES for 3-[3-(aminomethyl)-6-chloro-2-fluorophenoxy]-2,5-dichlorobenzonitrile;3-[3-(azidomethyl)-6-chloro-2-fluorophenoxy]-2,5-dichlorobenzonitrile is N#Cc1cc(Cl)cc(Oc2c(Cl)ccc(CN)c2F)c1Cl.N#Cc1cc(Cl)cc(Oc2c(Cl)ccc(CN=[N+]=[N-])c2F)c1Cl.
What is the InChIKey of 3-[3-(aminomethyl)-6-chloro-2-fluorophenoxy]-2,5-dichlorobenzonitrile;3-[3-(azidomethyl)-6-chloro-2-fluorophenoxy]-2,5-dichlorobenzonitrile?
The InChIKey is IRARVZKHNYGWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Cl3FN4O.C14H8Cl3FN2O/c15-9-3-8(5-19)12(17)11(4-9)23-14-10(16)2-1-7(13(14)18)6-21-22-20;15-9-3-8(6-20)12(17)11(4-9)21-14-10(16)2-1-7(5-19)13(14)18/h1-4H,6H2;1-4H,5,19H2.
What are the key properties of 3-[3-(aminomethyl)-6-chloro-2-fluorophenoxy]-2,5-dichlorobenzonitrile;3-[3-(azidomethyl)-6-chloro-2-fluorophenoxy]-2,5-dichlorobenzonitrile?
3-[3-(aminomethyl)-6-chloro-2-fluorophenoxy]-2,5-dichlorobenzonitrile;3-[3-(azidomethyl)-6-chloro-2-fluorophenoxy]-2,5-dichlorobenzonitrile has a molecular weight of 717.17 g/mol, XLogP of 11.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)-6-chloro-2-fluorophenoxy]-2,5-dichlorobenzonitrile;3-[3-(azidomethyl)-6-chloro-2-fluorophenoxy]-2,5-dichlorobenzonitrile is sourced from PubChem (CID 158780695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).