5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-4-(trifluoromethylsulfanyl)pyrrole-3-carbonitrile

C13H5Cl2F6N3OS — CID 22418366

IUPAC5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-4-(trifluoromethylsulfanyl)pyrrole-3-carbonitrile
SMILESN#Cc1cn(-c2c(Cl)cc(OC(F)(F)F)cc2Cl)c(N)c1SC(F)(F)F
InChIInChI=1S/C13H5Cl2F6N3OS/c14-7-1-6(25-12(16,17)18)2-8(15)9(7)24-4-5(3-22)10(11(24)23)26-13(19,20)21/h1-2,4H,23H2
InChIKeyAYQBKEOYUPDBAF-UHFFFAOYSA-N
MW436.16 g/mol
LogP5.75
Rot. Bonds3

About 5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-4-(trifluoromethylsulfanyl)pyrrole-3-carbonitrile

5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-4-(trifluoromethylsulfanyl)pyrrole-3-carbonitrile (PubChem CID 22418366) has the molecular formula C13H5Cl2F6N3OS and a molecular weight of 436.16 g/mol. Its IUPAC name is 5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-4-(trifluoromethylsulfanyl)pyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-4-(trifluoromethylsulfanyl)pyrrole-3-carbonitrile
PubChem CID22418366
Molecular FormulaC13H5Cl2F6N3OS
Molecular Weight436.16 g/mol
Exact Mass434.94
IUPAC Name5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-4-(trifluoromethylsulfanyl)pyrrole-3-carbonitrile
SMILESN#Cc1cn(-c2c(Cl)cc(OC(F)(F)F)cc2Cl)c(N)c1SC(F)(F)F
InChIInChI=1S/C13H5Cl2F6N3OS/c14-7-1-6(25-12(16,17)18)2-8(15)9(7)24-4-5(3-22)10(11(24)23)26-13(19,20)21/h1-2,4H,23H2
InChIKeyAYQBKEOYUPDBAF-UHFFFAOYSA-N
XLogP5.75
TPSA63.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.16
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-4-(trifluoromethylsulfanyl)pyrrole-3-carbonitrile?
The IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-4-(trifluoromethylsulfanyl)pyrrole-3-carbonitrile (CID 22418366) is 5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-4-(trifluoromethylsulfanyl)pyrrole-3-carbonitrile.
What is the SMILES notation for 5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-4-(trifluoromethylsulfanyl)pyrrole-3-carbonitrile?
The canonical SMILES for 5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-4-(trifluoromethylsulfanyl)pyrrole-3-carbonitrile is N#Cc1cn(-c2c(Cl)cc(OC(F)(F)F)cc2Cl)c(N)c1SC(F)(F)F.
What is the InChIKey of 5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-4-(trifluoromethylsulfanyl)pyrrole-3-carbonitrile?
The InChIKey is AYQBKEOYUPDBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5Cl2F6N3OS/c14-7-1-6(25-12(16,17)18)2-8(15)9(7)24-4-5(3-22)10(11(24)23)26-13(19,20)21/h1-2,4H,23H2.
What are the key properties of 5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-4-(trifluoromethylsulfanyl)pyrrole-3-carbonitrile?
5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-4-(trifluoromethylsulfanyl)pyrrole-3-carbonitrile has a molecular weight of 436.16 g/mol, XLogP of 5.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-4-(trifluoromethylsulfanyl)pyrrole-3-carbonitrile is sourced from PubChem (CID 22418366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).