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

C12H7FN4 — CID 168601032

IUPAC2-(2-fluoro-4-methylanilino)ethene-1,1,2-tricarbonitrile
SMILESCc1ccc(NC(C#N)=C(C#N)C#N)c(F)c1
InChIInChI=1S/C12H7FN4/c1-8-2-3-11(10(13)4-8)17-12(7-16)9(5-14)6-15/h2-4,17H,1H3
InChIKeyBSXCVVMKDURMOK-UHFFFAOYSA-N
MW226.21 g/mol
LogP2.37
Rot. Bonds2

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

2-(2-fluoro-4-methylanilino)ethene-1,1,2-tricarbonitrile (PubChem CID 168601032) has the molecular formula C12H7FN4 and a molecular weight of 226.21 g/mol. Its IUPAC name is 2-(2-fluoro-4-methylanilino)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(2-fluoro-4-methylanilino)ethene-1,1,2-tricarbonitrile
PubChem CID168601032
Molecular FormulaC12H7FN4
Molecular Weight226.21 g/mol
Exact Mass226.07
IUPAC Name2-(2-fluoro-4-methylanilino)ethene-1,1,2-tricarbonitrile
SMILESCc1ccc(NC(C#N)=C(C#N)C#N)c(F)c1
InChIInChI=1S/C12H7FN4/c1-8-2-3-11(10(13)4-8)17-12(7-16)9(5-14)6-15/h2-4,17H,1H3
InChIKeyBSXCVVMKDURMOK-UHFFFAOYSA-N
XLogP2.37
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.21
LogP ≤ 52.37
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-hydroxyanilino)ethene-1,1,2-tricarbonitrile
CID 168606144
2-(2-fluoro-4-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168606099
2-(3-bromo-4-fluoro-2-methylanilino)ethene-1,1,2-tricarbonitrile
CID 168610128
2-(5-fluoro-2-hydroxyanilino)ethene-1,1,2-tricarbonitrile
CID 168606201
N-(2-fluoro-4-methylphenyl)-2,2-dimethylpropanamide
CID 24898894
1-amino-3-(2-fluoro-4-methylphenyl)thiourea
CID 28934803
N-(2-fluoro-4-methylphenyl)propanamide
CID 60628124
2-(3-fluoro-2-hydroxy-4-iodoanilino)ethene-1,1,2-tricarbonitrile
CID 168610310
2-[5-methyl-2-(tetrazol-1-yl)anilino]ethene-1,1,2-tricarbonitrile
CID 168608461
2-(3,5-dimethylanilino)ethene-1,1,2-tricarbonitrile
CID 613553
N-(cyanomethyl)-2-(2-fluoro-4-methylanilino)acetamide
CID 28892313
2-[2-(2,4-dimethylphenyl)sulfanylanilino]ethene-1,1,2-tricarbonitrile
CID 168606776

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-methylanilino)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(2-fluoro-4-methylanilino)ethene-1,1,2-tricarbonitrile (CID 168601032) is 2-(2-fluoro-4-methylanilino)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(2-fluoro-4-methylanilino)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(2-fluoro-4-methylanilino)ethene-1,1,2-tricarbonitrile is Cc1ccc(NC(C#N)=C(C#N)C#N)c(F)c1.
What is the InChIKey of 2-(2-fluoro-4-methylanilino)ethene-1,1,2-tricarbonitrile?
The InChIKey is BSXCVVMKDURMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7FN4/c1-8-2-3-11(10(13)4-8)17-12(7-16)9(5-14)6-15/h2-4,17H,1H3.
What are the key properties of 2-(2-fluoro-4-methylanilino)ethene-1,1,2-tricarbonitrile?
2-(2-fluoro-4-methylanilino)ethene-1,1,2-tricarbonitrile has a molecular weight of 226.21 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-methylanilino)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168601032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).