2-bromo-3-fluoro-4-[3-(1H-imidazol-2-yl)propylamino]benzonitrile

C13H12BrFN4 — CID 107537410

IUPAC2-bromo-3-fluoro-4-[3-(1H-imidazol-2-yl)propylamino]benzonitrile
SMILESN#Cc1ccc(NCCCc2ncc[nH]2)c(F)c1Br
InChIInChI=1S/C13H12BrFN4/c14-12-9(8-16)3-4-10(13(12)15)17-5-1-2-11-18-6-7-19-11/h3-4,6-7,17H,1-2,5H2,(H,18,19)
InChIKeyQHPGVMDOSVCEBZ-UHFFFAOYSA-N
MW323.17 g/mol
LogP3.23
Rot. Bonds5

About 2-bromo-3-fluoro-4-[3-(1H-imidazol-2-yl)propylamino]benzonitrile

2-bromo-3-fluoro-4-[3-(1H-imidazol-2-yl)propylamino]benzonitrile (PubChem CID 107537410) has the molecular formula C13H12BrFN4 and a molecular weight of 323.17 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[3-(1H-imidazol-2-yl)propylamino]benzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[3-(1H-imidazol-2-yl)propylamino]benzonitrile
PubChem CID107537410
Molecular FormulaC13H12BrFN4
Molecular Weight323.17 g/mol
Exact Mass322.02
IUPAC Name2-bromo-3-fluoro-4-[3-(1H-imidazol-2-yl)propylamino]benzonitrile
SMILESN#Cc1ccc(NCCCc2ncc[nH]2)c(F)c1Br
InChIInChI=1S/C13H12BrFN4/c14-12-9(8-16)3-4-10(13(12)15)17-5-1-2-11-18-6-7-19-11/h3-4,6-7,17H,1-2,5H2,(H,18,19)
InChIKeyQHPGVMDOSVCEBZ-UHFFFAOYSA-N
XLogP3.23
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.17
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-aminopropylamino)-2-bromo-3-fluorobenzonitrile
CID 107535774
2-bromo-3-fluoro-4-(hex-5-ynylamino)benzonitrile
CID 106213525
2-bromo-3-fluoro-4-[4-[methyl(propan-2-yl)amino]butylamino]benzonitrile
CID 107533545
2-bromo-4-(but-3-enylamino)-3-fluorobenzonitrile
CID 107534022
2-bromo-3-fluoro-4-(2-piperazin-1-ylethylamino)benzonitrile
CID 107537618
3-(3-bromo-4-cyano-2-fluoroanilino)-N-methylpropanamide
CID 107533528
2-[[2-(3-bromo-4-cyano-2-fluoroanilino)acetyl]amino]acetic acid
CID 107532788
4-[2-(2-aminophenoxy)ethylamino]-2-bromo-3-fluorobenzonitrile
CID 107539524
2-bromo-3-fluoro-4-(2-methylbutan-2-ylamino)benzonitrile
CID 107532980
2-(3-bromo-4-cyano-2-fluoroanilino)acetic acid
CID 107532791
2-bromo-3-fluoro-4-(pyridin-3-ylmethylamino)benzonitrile
CID 107533169
2-[2-amino-5-[3-(1H-imidazol-2-yl)propylamino]phenyl]acetonitrile
CID 102624716

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[3-(1H-imidazol-2-yl)propylamino]benzonitrile?
The IUPAC name of 2-bromo-3-fluoro-4-[3-(1H-imidazol-2-yl)propylamino]benzonitrile (CID 107537410) is 2-bromo-3-fluoro-4-[3-(1H-imidazol-2-yl)propylamino]benzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-4-[3-(1H-imidazol-2-yl)propylamino]benzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-4-[3-(1H-imidazol-2-yl)propylamino]benzonitrile is N#Cc1ccc(NCCCc2ncc[nH]2)c(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-4-[3-(1H-imidazol-2-yl)propylamino]benzonitrile?
The InChIKey is QHPGVMDOSVCEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN4/c14-12-9(8-16)3-4-10(13(12)15)17-5-1-2-11-18-6-7-19-11/h3-4,6-7,17H,1-2,5H2,(H,18,19).
What are the key properties of 2-bromo-3-fluoro-4-[3-(1H-imidazol-2-yl)propylamino]benzonitrile?
2-bromo-3-fluoro-4-[3-(1H-imidazol-2-yl)propylamino]benzonitrile has a molecular weight of 323.17 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-[3-(1H-imidazol-2-yl)propylamino]benzonitrile is sourced from PubChem (CID 107537410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).