2-(3-bromo-4-fluoro-2-methylanilino)ethene-1,1,2-tricarbonitrile

C12H6BrFN4 — CID 168610128

IUPAC2-(3-bromo-4-fluoro-2-methylanilino)ethene-1,1,2-tricarbonitrile
SMILESCc1c(NC(C#N)=C(C#N)C#N)ccc(F)c1Br
InChIInChI=1S/C12H6BrFN4/c1-7-10(3-2-9(14)12(7)13)18-11(6-17)8(4-15)5-16/h2-3,18H,1H3
InChIKeyHPIZWZNGQAQADS-UHFFFAOYSA-N
MW305.11 g/mol
LogP3.13
Rot. Bonds2

About 2-(3-bromo-4-fluoro-2-methylanilino)ethene-1,1,2-tricarbonitrile

2-(3-bromo-4-fluoro-2-methylanilino)ethene-1,1,2-tricarbonitrile (PubChem CID 168610128) has the molecular formula C12H6BrFN4 and a molecular weight of 305.11 g/mol. Its IUPAC name is 2-(3-bromo-4-fluoro-2-methylanilino)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(3-bromo-4-fluoro-2-methylanilino)ethene-1,1,2-tricarbonitrile
PubChem CID168610128
Molecular FormulaC12H6BrFN4
Molecular Weight305.11 g/mol
Exact Mass303.98
IUPAC Name2-(3-bromo-4-fluoro-2-methylanilino)ethene-1,1,2-tricarbonitrile
SMILESCc1c(NC(C#N)=C(C#N)C#N)ccc(F)c1Br
InChIInChI=1S/C12H6BrFN4/c1-7-10(3-2-9(14)12(7)13)18-11(6-17)8(4-15)5-16/h2-3,18H,1H3
InChIKeyHPIZWZNGQAQADS-UHFFFAOYSA-N
XLogP3.13
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.11
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluoro-4-methylanilino)ethene-1,1,2-tricarbonitrile
CID 168601032
2-(2-fluoro-4-hydroxyanilino)ethene-1,1,2-tricarbonitrile
CID 168606144
2-(3-bromo-4-fluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168600572
2-(2,3,6-trifluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168606540
2-(2-fluoro-4-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168606099
4-fluoro-3-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606194
2-(4-bromo-2-sulfanylanilino)ethene-1,1,2-tricarbonitrile
CID 168609986
N-(2-bromo-4-fluoro-3-methylphenyl)-2-cyanoacetamide
CID 168522520
2-(3-fluoro-2-hydroxy-4-iodoanilino)ethene-1,1,2-tricarbonitrile
CID 168610310
2-[4-chloro-2-(hydroxymethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168606276
2-(5-fluoro-2-hydroxyanilino)ethene-1,1,2-tricarbonitrile
CID 168606201
2-(5-bromo-2-hydroxyanilino)ethene-1,1,2-tricarbonitrile
CID 168606210

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluoro-2-methylanilino)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(3-bromo-4-fluoro-2-methylanilino)ethene-1,1,2-tricarbonitrile (CID 168610128) is 2-(3-bromo-4-fluoro-2-methylanilino)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(3-bromo-4-fluoro-2-methylanilino)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(3-bromo-4-fluoro-2-methylanilino)ethene-1,1,2-tricarbonitrile is Cc1c(NC(C#N)=C(C#N)C#N)ccc(F)c1Br.
What is the InChIKey of 2-(3-bromo-4-fluoro-2-methylanilino)ethene-1,1,2-tricarbonitrile?
The InChIKey is HPIZWZNGQAQADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrFN4/c1-7-10(3-2-9(14)12(7)13)18-11(6-17)8(4-15)5-16/h2-3,18H,1H3.
What are the key properties of 2-(3-bromo-4-fluoro-2-methylanilino)ethene-1,1,2-tricarbonitrile?
2-(3-bromo-4-fluoro-2-methylanilino)ethene-1,1,2-tricarbonitrile has a molecular weight of 305.11 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluoro-2-methylanilino)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168610128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).