2-bromo-3-fluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzonitrile

C13H12BrFN4 — CID 107533388

IUPAC2-bromo-3-fluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzonitrile
SMILESCC(Cn1ccnc1)Nc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C13H12BrFN4/c1-9(7-19-5-4-17-8-19)18-11-3-2-10(6-16)12(14)13(11)15/h2-5,8-9,18H,7H2,1H3
InChIKeyCOXLWZHGUQUXNV-UHFFFAOYSA-N
MW323.17 g/mol
LogP3.16
Rot. Bonds4

About 2-bromo-3-fluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzonitrile

2-bromo-3-fluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzonitrile (PubChem CID 107533388) has the molecular formula C13H12BrFN4 and a molecular weight of 323.17 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzonitrile
PubChem CID107533388
Molecular FormulaC13H12BrFN4
Molecular Weight323.17 g/mol
Exact Mass322.02
IUPAC Name2-bromo-3-fluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzonitrile
SMILESCC(Cn1ccnc1)Nc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C13H12BrFN4/c1-9(7-19-5-4-17-8-19)18-11-3-2-10(6-16)12(14)13(11)15/h2-5,8-9,18H,7H2,1H3
InChIKeyCOXLWZHGUQUXNV-UHFFFAOYSA-N
XLogP3.16
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.17
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-(1-imidazol-1-ylpropan-2-ylamino)benzonitrile
CID 114901585
2,3-difluoro-4-(1-pyrazol-1-ylpropan-2-ylamino)benzonitrile
CID 107933491
2-bromo-3-fluoro-4-(hexan-2-ylamino)benzonitrile
CID 107533575
2,3,4,5,6-pentafluoro-N-(1-imidazol-1-ylpropan-2-yl)aniline
CID 61482768
2-fluoro-3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzonitrile
CID 107114493
5-(1-imidazol-1-ylpropan-2-ylamino)pyridine-2-carbonitrile
CID 113320580
4-(1-aminobutan-2-ylamino)-2-bromo-3-fluorobenzonitrile
CID 107537696
N-(1-imidazol-1-ylpropan-2-yl)-2-methyl-4-nitroaniline
CID 61482429
2-(1-imidazol-1-ylpropan-2-ylamino)quinoline-4-carbonitrile
CID 63884271
3-bromo-N-(1-imidazol-1-ylpropan-2-yl)-4-methylpyridin-2-amine
CID 106875615
5-(1-imidazol-1-ylpropan-2-ylamino)-3-methyl-1,2-thiazole-4-carbonitrile
CID 79376250
3-fluoro-4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzonitrile
CID 61482521

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzonitrile?
The IUPAC name of 2-bromo-3-fluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzonitrile (CID 107533388) is 2-bromo-3-fluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzonitrile is CC(Cn1ccnc1)Nc1ccc(C#N)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzonitrile?
The InChIKey is COXLWZHGUQUXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN4/c1-9(7-19-5-4-17-8-19)18-11-3-2-10(6-16)12(14)13(11)15/h2-5,8-9,18H,7H2,1H3.
What are the key properties of 2-bromo-3-fluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzonitrile?
2-bromo-3-fluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzonitrile has a molecular weight of 323.17 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-(1-imidazol-1-ylpropan-2-ylamino)benzonitrile is sourced from PubChem (CID 107533388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).