3,4,6-trifluoro-5-(4-methoxyanilino)benzene-1,2-dicarbonitrile

C15H8F3N3O — CID 23088249

IUPAC3,4,6-trifluoro-5-(4-methoxyanilino)benzene-1,2-dicarbonitrile
SMILESCOc1ccc(Nc2c(F)c(F)c(C#N)c(C#N)c2F)cc1
InChIInChI=1S/C15H8F3N3O/c1-22-9-4-2-8(3-5-9)21-15-13(17)11(7-20)10(6-19)12(16)14(15)18/h2-5,21H,1H3
InChIKeyNRCLOERTJXCVJX-UHFFFAOYSA-N
MW303.24 g/mol
LogP3.60
Rot. Bonds3

About 3,4,6-trifluoro-5-(4-methoxyanilino)benzene-1,2-dicarbonitrile

3,4,6-trifluoro-5-(4-methoxyanilino)benzene-1,2-dicarbonitrile (PubChem CID 23088249) has the molecular formula C15H8F3N3O and a molecular weight of 303.24 g/mol. Its IUPAC name is 3,4,6-trifluoro-5-(4-methoxyanilino)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3,4,6-trifluoro-5-(4-methoxyanilino)benzene-1,2-dicarbonitrile
PubChem CID23088249
Molecular FormulaC15H8F3N3O
Molecular Weight303.24 g/mol
Exact Mass303.06
IUPAC Name3,4,6-trifluoro-5-(4-methoxyanilino)benzene-1,2-dicarbonitrile
SMILESCOc1ccc(Nc2c(F)c(F)c(C#N)c(C#N)c2F)cc1
InChIInChI=1S/C15H8F3N3O/c1-22-9-4-2-8(3-5-9)21-15-13(17)11(7-20)10(6-19)12(16)14(15)18/h2-5,21H,1H3
InChIKeyNRCLOERTJXCVJX-UHFFFAOYSA-N
XLogP3.60
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,6-trifluoro-5-(4-methoxyanilino)benzene-1,2-dicarbonitrile?
The IUPAC name of 3,4,6-trifluoro-5-(4-methoxyanilino)benzene-1,2-dicarbonitrile (CID 23088249) is 3,4,6-trifluoro-5-(4-methoxyanilino)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3,4,6-trifluoro-5-(4-methoxyanilino)benzene-1,2-dicarbonitrile?
The canonical SMILES for 3,4,6-trifluoro-5-(4-methoxyanilino)benzene-1,2-dicarbonitrile is COc1ccc(Nc2c(F)c(F)c(C#N)c(C#N)c2F)cc1.
What is the InChIKey of 3,4,6-trifluoro-5-(4-methoxyanilino)benzene-1,2-dicarbonitrile?
The InChIKey is NRCLOERTJXCVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F3N3O/c1-22-9-4-2-8(3-5-9)21-15-13(17)11(7-20)10(6-19)12(16)14(15)18/h2-5,21H,1H3.
What are the key properties of 3,4,6-trifluoro-5-(4-methoxyanilino)benzene-1,2-dicarbonitrile?
3,4,6-trifluoro-5-(4-methoxyanilino)benzene-1,2-dicarbonitrile has a molecular weight of 303.24 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-trifluoro-5-(4-methoxyanilino)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 23088249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).