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

C14H5Cl2F6N3OS — CID 87540269

IUPAC5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-formyl-4-(trifluoromethylsulfanyl)pyrrole-3-carbonitrile
SMILESN#Cc1c(SC(F)(F)F)c(N)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1C=O
InChIInChI=1S/C14H5Cl2F6N3OS/c15-7-1-5(13(17,18)19)2-8(16)10(7)25-9(4-26)6(3-23)11(12(25)24)27-14(20,21)22/h1-2,4H,24H2
InChIKeyDZGQTDZMDWAQHE-UHFFFAOYSA-N
MW448.18 g/mol
LogP5.68
Rot. Bonds3

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

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-formyl-4-(trifluoromethylsulfanyl)pyrrole-3-carbonitrile (PubChem CID 87540269) has the molecular formula C14H5Cl2F6N3OS and a molecular weight of 448.18 g/mol. Its IUPAC name is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-formyl-4-(trifluoromethylsulfanyl)pyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-formyl-4-(trifluoromethylsulfanyl)pyrrole-3-carbonitrile
PubChem CID87540269
Molecular FormulaC14H5Cl2F6N3OS
Molecular Weight448.18 g/mol
Exact Mass446.94
IUPAC Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-formyl-4-(trifluoromethylsulfanyl)pyrrole-3-carbonitrile
SMILESN#Cc1c(SC(F)(F)F)c(N)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1C=O
InChIInChI=1S/C14H5Cl2F6N3OS/c15-7-1-5(13(17,18)19)2-8(16)10(7)25-9(4-26)6(3-23)11(12(25)24)27-14(20,21)22/h1-2,4H,24H2
InChIKeyDZGQTDZMDWAQHE-UHFFFAOYSA-N
XLogP5.68
TPSA71.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.18
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-formyl-4-(trifluoromethylsulfanyl)pyrrole-3-carbonitrile?
The IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-formyl-4-(trifluoromethylsulfanyl)pyrrole-3-carbonitrile (CID 87540269) is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-formyl-4-(trifluoromethylsulfanyl)pyrrole-3-carbonitrile.
What is the SMILES notation for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-formyl-4-(trifluoromethylsulfanyl)pyrrole-3-carbonitrile?
The canonical SMILES for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-formyl-4-(trifluoromethylsulfanyl)pyrrole-3-carbonitrile is N#Cc1c(SC(F)(F)F)c(N)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1C=O.
What is the InChIKey of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-formyl-4-(trifluoromethylsulfanyl)pyrrole-3-carbonitrile?
The InChIKey is DZGQTDZMDWAQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5Cl2F6N3OS/c15-7-1-5(13(17,18)19)2-8(16)10(7)25-9(4-26)6(3-23)11(12(25)24)27-14(20,21)22/h1-2,4H,24H2.
What are the key properties of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-formyl-4-(trifluoromethylsulfanyl)pyrrole-3-carbonitrile?
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-formyl-4-(trifluoromethylsulfanyl)pyrrole-3-carbonitrile has a molecular weight of 448.18 g/mol, XLogP of 5.68, 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-(trifluoromethyl)phenyl]-2-formyl-4-(trifluoromethylsulfanyl)pyrrole-3-carbonitrile is sourced from PubChem (CID 87540269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).