2-(2-bromo-6-cyano-4-nitroanilino)-3,5,6-trifluorobenzene-1,4-dicarbonitrile

C15H3BrF3N5O2 — CID 89307541

IUPAC2-(2-bromo-6-cyano-4-nitroanilino)-3,5,6-trifluorobenzene-1,4-dicarbonitrile
SMILESN#Cc1cc([N+](=O)[O-])cc(Br)c1Nc1c(F)c(C#N)c(F)c(F)c1C#N
InChIInChI=1S/C15H3BrF3N5O2/c16-10-2-7(24(25)26)1-6(3-20)14(10)23-15-9(5-22)12(18)11(17)8(4-21)13(15)19/h1-2,23H
InChIKeyCOGRZRUKLXRUJB-UHFFFAOYSA-N
MW422.12 g/mol
LogP4.13
Rot. Bonds3

About 2-(2-bromo-6-cyano-4-nitroanilino)-3,5,6-trifluorobenzene-1,4-dicarbonitrile

2-(2-bromo-6-cyano-4-nitroanilino)-3,5,6-trifluorobenzene-1,4-dicarbonitrile (PubChem CID 89307541) has the molecular formula C15H3BrF3N5O2 and a molecular weight of 422.12 g/mol. Its IUPAC name is 2-(2-bromo-6-cyano-4-nitroanilino)-3,5,6-trifluorobenzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2-(2-bromo-6-cyano-4-nitroanilino)-3,5,6-trifluorobenzene-1,4-dicarbonitrile
PubChem CID89307541
Molecular FormulaC15H3BrF3N5O2
Molecular Weight422.12 g/mol
Exact Mass420.94
IUPAC Name2-(2-bromo-6-cyano-4-nitroanilino)-3,5,6-trifluorobenzene-1,4-dicarbonitrile
SMILESN#Cc1cc([N+](=O)[O-])cc(Br)c1Nc1c(F)c(C#N)c(F)c(F)c1C#N
InChIInChI=1S/C15H3BrF3N5O2/c16-10-2-7(24(25)26)1-6(3-20)14(10)23-15-9(5-22)12(18)11(17)8(4-21)13(15)19/h1-2,23H
InChIKeyCOGRZRUKLXRUJB-UHFFFAOYSA-N
XLogP4.13
TPSA126.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.12
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-6-cyano-4-nitroanilino)-3,5,6-trifluorobenzene-1,4-dicarbonitrile?
The IUPAC name of 2-(2-bromo-6-cyano-4-nitroanilino)-3,5,6-trifluorobenzene-1,4-dicarbonitrile (CID 89307541) is 2-(2-bromo-6-cyano-4-nitroanilino)-3,5,6-trifluorobenzene-1,4-dicarbonitrile.
What is the SMILES notation for 2-(2-bromo-6-cyano-4-nitroanilino)-3,5,6-trifluorobenzene-1,4-dicarbonitrile?
The canonical SMILES for 2-(2-bromo-6-cyano-4-nitroanilino)-3,5,6-trifluorobenzene-1,4-dicarbonitrile is N#Cc1cc([N+](=O)[O-])cc(Br)c1Nc1c(F)c(C#N)c(F)c(F)c1C#N.
What is the InChIKey of 2-(2-bromo-6-cyano-4-nitroanilino)-3,5,6-trifluorobenzene-1,4-dicarbonitrile?
The InChIKey is COGRZRUKLXRUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H3BrF3N5O2/c16-10-2-7(24(25)26)1-6(3-20)14(10)23-15-9(5-22)12(18)11(17)8(4-21)13(15)19/h1-2,23H.
What are the key properties of 2-(2-bromo-6-cyano-4-nitroanilino)-3,5,6-trifluorobenzene-1,4-dicarbonitrile?
2-(2-bromo-6-cyano-4-nitroanilino)-3,5,6-trifluorobenzene-1,4-dicarbonitrile has a molecular weight of 422.12 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-6-cyano-4-nitroanilino)-3,5,6-trifluorobenzene-1,4-dicarbonitrile is sourced from PubChem (CID 89307541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).