2-bromo-3-fluoro-4-[prop-2-enyl(propyl)amino]benzonitrile

C13H14BrFN2 — CID 107533918

IUPAC2-bromo-3-fluoro-4-[prop-2-enyl(propyl)amino]benzonitrile
SMILESC=CCN(CCC)c1ccc(C#N)c(Br)c1F
InChIInChI=1S/C13H14BrFN2/c1-3-7-17(8-4-2)11-6-5-10(9-16)12(14)13(11)15/h3,5-6H,1,4,7-8H2,2H3
InChIKeyCNNAHSPAAHLRRG-UHFFFAOYSA-N
MW297.17 g/mol
LogP3.86
Rot. Bonds5

About 2-bromo-3-fluoro-4-[prop-2-enyl(propyl)amino]benzonitrile

2-bromo-3-fluoro-4-[prop-2-enyl(propyl)amino]benzonitrile (PubChem CID 107533918) has the molecular formula C13H14BrFN2 and a molecular weight of 297.17 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[prop-2-enyl(propyl)amino]benzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[prop-2-enyl(propyl)amino]benzonitrile
PubChem CID107533918
Molecular FormulaC13H14BrFN2
Molecular Weight297.17 g/mol
Exact Mass296.03
IUPAC Name2-bromo-3-fluoro-4-[prop-2-enyl(propyl)amino]benzonitrile
SMILESC=CCN(CCC)c1ccc(C#N)c(Br)c1F
InChIInChI=1S/C13H14BrFN2/c1-3-7-17(8-4-2)11-6-5-10(9-16)12(14)13(11)15/h3,5-6H,1,4,7-8H2,2H3
InChIKeyCNNAHSPAAHLRRG-UHFFFAOYSA-N
XLogP3.86
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.17
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromo-4-cyano-2-fluoro-N-propylanilino)acetic acid
CID 107532805
2-bromo-3-fluoro-4-[propan-2-yl(prop-2-enyl)amino]benzonitrile
CID 107533919
3-bromo-4-[prop-2-enyl(propyl)amino]benzonitrile
CID 82798048
5-(hydroxymethyl)-2-[prop-2-enyl(propyl)amino]benzonitrile
CID 114063488
2-bromo-4-(N-ethyl-4-fluoroanilino)-3-fluorobenzonitrile
CID 107533563
2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-3-fluorobenzonitrile
CID 107533490
2-(3-bromo-4-cyano-N-ethyl-2-fluoroanilino)-N,N-dimethylacetamide
CID 107533352
4-[3-aminopropyl(methyl)amino]-2-bromo-3-fluorobenzonitrile
CID 107537764
2-bromo-3-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzonitrile
CID 107533456
5-fluoro-2-[2-hydroxyethyl(prop-2-enyl)amino]benzonitrile
CID 115744685
2-bromo-4-[ethyl(piperidin-3-ylmethyl)amino]-3-fluorobenzonitrile
CID 107537813
2-bromo-4-(2-cyano-N-methylanilino)-3-fluorobenzonitrile
CID 107532974

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[prop-2-enyl(propyl)amino]benzonitrile?
The IUPAC name of 2-bromo-3-fluoro-4-[prop-2-enyl(propyl)amino]benzonitrile (CID 107533918) is 2-bromo-3-fluoro-4-[prop-2-enyl(propyl)amino]benzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-4-[prop-2-enyl(propyl)amino]benzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-4-[prop-2-enyl(propyl)amino]benzonitrile is C=CCN(CCC)c1ccc(C#N)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-4-[prop-2-enyl(propyl)amino]benzonitrile?
The InChIKey is CNNAHSPAAHLRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2/c1-3-7-17(8-4-2)11-6-5-10(9-16)12(14)13(11)15/h3,5-6H,1,4,7-8H2,2H3.
What are the key properties of 2-bromo-3-fluoro-4-[prop-2-enyl(propyl)amino]benzonitrile?
2-bromo-3-fluoro-4-[prop-2-enyl(propyl)amino]benzonitrile has a molecular weight of 297.17 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-[prop-2-enyl(propyl)amino]benzonitrile is sourced from PubChem (CID 107533918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).