3-chloro-5-[6-chloro-2-fluoro-3-(2H-indazol-3-ylmethyl)phenoxy]benzonitrile

C21H12Cl2FN3O — CID 24737659

IUPAC3-chloro-5-[6-chloro-2-fluoro-3-(2H-indazol-3-ylmethyl)phenoxy]benzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2c(Cl)ccc(Cc3[nH]nc4ccccc34)c2F)c1
InChIInChI=1S/C21H12Cl2FN3O/c22-14-7-12(11-25)8-15(10-14)28-21-17(23)6-5-13(20(21)24)9-19-16-3-1-2-4-18(16)26-27-19/h1-8,10H,9H2,(H,26,27)
InChIKeyKEVYSRAKQNZQDX-UHFFFAOYSA-N
MW412.25 g/mol
LogP6.26
Rot. Bonds4

About 3-chloro-5-[6-chloro-2-fluoro-3-(2H-indazol-3-ylmethyl)phenoxy]benzonitrile

3-chloro-5-[6-chloro-2-fluoro-3-(2H-indazol-3-ylmethyl)phenoxy]benzonitrile (PubChem CID 24737659) has the molecular formula C21H12Cl2FN3O and a molecular weight of 412.25 g/mol. Its IUPAC name is 3-chloro-5-[6-chloro-2-fluoro-3-(2H-indazol-3-ylmethyl)phenoxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[6-chloro-2-fluoro-3-(2H-indazol-3-ylmethyl)phenoxy]benzonitrile
PubChem CID24737659
Molecular FormulaC21H12Cl2FN3O
Molecular Weight412.25 g/mol
Exact Mass411.03
IUPAC Name3-chloro-5-[6-chloro-2-fluoro-3-(2H-indazol-3-ylmethyl)phenoxy]benzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2c(Cl)ccc(Cc3[nH]nc4ccccc34)c2F)c1
InChIInChI=1S/C21H12Cl2FN3O/c22-14-7-12(11-25)8-15(10-14)28-21-17(23)6-5-13(20(21)24)9-19-16-3-1-2-4-18(16)26-27-19/h1-8,10H,9H2,(H,26,27)
InChIKeyKEVYSRAKQNZQDX-UHFFFAOYSA-N
XLogP6.26
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.25
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[6-chloro-2-fluoro-3-(2H-indazol-3-ylmethyl)phenoxy]benzonitrile?
The IUPAC name of 3-chloro-5-[6-chloro-2-fluoro-3-(2H-indazol-3-ylmethyl)phenoxy]benzonitrile (CID 24737659) is 3-chloro-5-[6-chloro-2-fluoro-3-(2H-indazol-3-ylmethyl)phenoxy]benzonitrile.
What is the SMILES notation for 3-chloro-5-[6-chloro-2-fluoro-3-(2H-indazol-3-ylmethyl)phenoxy]benzonitrile?
The canonical SMILES for 3-chloro-5-[6-chloro-2-fluoro-3-(2H-indazol-3-ylmethyl)phenoxy]benzonitrile is N#Cc1cc(Cl)cc(Oc2c(Cl)ccc(Cc3[nH]nc4ccccc34)c2F)c1.
What is the InChIKey of 3-chloro-5-[6-chloro-2-fluoro-3-(2H-indazol-3-ylmethyl)phenoxy]benzonitrile?
The InChIKey is KEVYSRAKQNZQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2FN3O/c22-14-7-12(11-25)8-15(10-14)28-21-17(23)6-5-13(20(21)24)9-19-16-3-1-2-4-18(16)26-27-19/h1-8,10H,9H2,(H,26,27).
What are the key properties of 3-chloro-5-[6-chloro-2-fluoro-3-(2H-indazol-3-ylmethyl)phenoxy]benzonitrile?
3-chloro-5-[6-chloro-2-fluoro-3-(2H-indazol-3-ylmethyl)phenoxy]benzonitrile has a molecular weight of 412.25 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[6-chloro-2-fluoro-3-(2H-indazol-3-ylmethyl)phenoxy]benzonitrile is sourced from PubChem (CID 24737659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).