2-(3-bromo-4-fluoroanilino)ethene-1,1,2-tricarbonitrile

C11H4BrFN4 — CID 168600572

IUPAC2-(3-bromo-4-fluoroanilino)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(F)c(Br)c1
InChIInChI=1S/C11H4BrFN4/c12-9-3-8(1-2-10(9)13)17-11(6-16)7(4-14)5-15/h1-3,17H
InChIKeyYXQRSPMGILYMKQ-UHFFFAOYSA-N
MW291.08 g/mol
LogP2.82
Rot. Bonds2

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

2-(3-bromo-4-fluoroanilino)ethene-1,1,2-tricarbonitrile (PubChem CID 168600572) has the molecular formula C11H4BrFN4 and a molecular weight of 291.08 g/mol. Its IUPAC name is 2-(3-bromo-4-fluoroanilino)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(3-bromo-4-fluoroanilino)ethene-1,1,2-tricarbonitrile
PubChem CID168600572
Molecular FormulaC11H4BrFN4
Molecular Weight291.08 g/mol
Exact Mass289.96
IUPAC Name2-(3-bromo-4-fluoroanilino)ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(F)c(Br)c1
InChIInChI=1S/C11H4BrFN4/c12-9-3-8(1-2-10(9)13)17-11(6-16)7(4-14)5-15/h1-3,17H
InChIKeyYXQRSPMGILYMKQ-UHFFFAOYSA-N
XLogP2.82
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.08
LogP ≤ 52.82
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-(3-cyano-4-fluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168610628
N-(3-bromo-4-fluorophenyl)-2-cyanoacetamide
CID 104778645
N-(3-bromo-4-fluorophenyl)-2-cyanopropanamide
CID 115664983
2-[3-fluoro-4-(2-methoxyethoxy)anilino]ethene-1,1,2-tricarbonitrile
CID 168608748
2-(6-bromo-2,3,4-trifluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168606415
2-(3-bromo-4-fluoro-2-methylanilino)ethene-1,1,2-tricarbonitrile
CID 168610128
methyl N-(3-bromo-4-fluorophenyl)carbamate
CID 115661421
2-[4-(azepan-1-yl)-3-fluoroanilino]ethene-1,1,2-tricarbonitrile
CID 168607976
2-(3,5-dimethylanilino)ethene-1,1,2-tricarbonitrile
CID 613553
2-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]ethene-1,1,2-tricarbonitrile
CID 168610420
2-(2,3,6-trifluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168606540
2-(3-iodo-4-methylanilino)ethene-1,1,2-tricarbonitrile
CID 168610702

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluoroanilino)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(3-bromo-4-fluoroanilino)ethene-1,1,2-tricarbonitrile (CID 168600572) is 2-(3-bromo-4-fluoroanilino)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(3-bromo-4-fluoroanilino)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(3-bromo-4-fluoroanilino)ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1ccc(F)c(Br)c1.
What is the InChIKey of 2-(3-bromo-4-fluoroanilino)ethene-1,1,2-tricarbonitrile?
The InChIKey is YXQRSPMGILYMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4BrFN4/c12-9-3-8(1-2-10(9)13)17-11(6-16)7(4-14)5-15/h1-3,17H.
What are the key properties of 2-(3-bromo-4-fluoroanilino)ethene-1,1,2-tricarbonitrile?
2-(3-bromo-4-fluoroanilino)ethene-1,1,2-tricarbonitrile has a molecular weight of 291.08 g/mol, XLogP of 2.82, 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-fluoroanilino)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168600572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).