2-bromo-3-fluoro-4-(hex-5-ynylamino)benzonitrile

C13H12BrFN2 — CID 106213525

IUPAC2-bromo-3-fluoro-4-(hex-5-ynylamino)benzonitrile
SMILESC#CCCCCNc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C13H12BrFN2/c1-2-3-4-5-8-17-11-7-6-10(9-16)12(14)13(11)15/h1,6-7,17H,3-5,8H2
InChIKeyHWMWTYVUORLQIL-UHFFFAOYSA-N
MW295.16 g/mol
LogP3.68
Rot. Bonds5

About 2-bromo-3-fluoro-4-(hex-5-ynylamino)benzonitrile

2-bromo-3-fluoro-4-(hex-5-ynylamino)benzonitrile (PubChem CID 106213525) has the molecular formula C13H12BrFN2 and a molecular weight of 295.16 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(hex-5-ynylamino)benzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(hex-5-ynylamino)benzonitrile
PubChem CID106213525
Molecular FormulaC13H12BrFN2
Molecular Weight295.16 g/mol
Exact Mass294.02
IUPAC Name2-bromo-3-fluoro-4-(hex-5-ynylamino)benzonitrile
SMILESC#CCCCCNc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C13H12BrFN2/c1-2-3-4-5-8-17-11-7-6-10(9-16)12(14)13(11)15/h1,6-7,17H,3-5,8H2
InChIKeyHWMWTYVUORLQIL-UHFFFAOYSA-N
XLogP3.68
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.16
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-3-fluoro-4-(hex-5-ynylamino)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-aminopropylamino)-2-bromo-3-fluorobenzonitrile
CID 107535774
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-[3-(1H-imidazol-2-yl)propylamino]benzonitrile
CID 107537410
3-(3-bromo-4-cyano-2-fluoroanilino)-N-methylpropanamide
CID 107533528
2-(3-bromo-4-cyano-2-fluoroanilino)acetic acid
CID 107532791
2-bromo-3-fluoro-4-(2-methylbutan-2-ylamino)benzonitrile
CID 107532980
2-bromo-3-fluoro-4-(2-methylbut-3-yn-2-ylamino)benzonitrile
CID 107533718
2-bromo-6-(hex-5-ynylamino)benzonitrile
CID 106213520
3-[2-(3-bromo-4-cyano-2-fluoroanilino)ethyl]-1,1-dimethylurea
CID 107533953
2-bromo-3-fluoro-4-(2-piperazin-1-ylethylamino)benzonitrile
CID 107537618
2,3-difluoro-4-(6-hydroxyhexylamino)benzonitrile
CID 107934321

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(hex-5-ynylamino)benzonitrile?
The IUPAC name of 2-bromo-3-fluoro-4-(hex-5-ynylamino)benzonitrile (CID 106213525) is 2-bromo-3-fluoro-4-(hex-5-ynylamino)benzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-4-(hex-5-ynylamino)benzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-4-(hex-5-ynylamino)benzonitrile is C#CCCCCNc1ccc(C#N)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-4-(hex-5-ynylamino)benzonitrile?
The InChIKey is HWMWTYVUORLQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2/c1-2-3-4-5-8-17-11-7-6-10(9-16)12(14)13(11)15/h1,6-7,17H,3-5,8H2.
What are the key properties of 2-bromo-3-fluoro-4-(hex-5-ynylamino)benzonitrile?
2-bromo-3-fluoro-4-(hex-5-ynylamino)benzonitrile has a molecular weight of 295.16 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-(hex-5-ynylamino)benzonitrile is sourced from PubChem (CID 106213525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).