4-(4-bromobut-1-ynyl)-2-fluoroaniline

C10H9BrFN — CID 170465764

IUPAC4-(4-bromobut-1-ynyl)-2-fluoroaniline
SMILESNc1ccc(C#CCCBr)cc1F
InChIInChI=1S/C10H9BrFN/c11-6-2-1-3-8-4-5-10(13)9(12)7-8/h4-5,7H,2,6,13H2
InChIKeyJLOPURUAZINNGS-UHFFFAOYSA-N
MW242.09 g/mol
LogP2.54
Rot. Bonds1

About 4-(4-bromobut-1-ynyl)-2-fluoroaniline

4-(4-bromobut-1-ynyl)-2-fluoroaniline (PubChem CID 170465764) has the molecular formula C10H9BrFN and a molecular weight of 242.09 g/mol. Its IUPAC name is 4-(4-bromobut-1-ynyl)-2-fluoroaniline.

Molecular Properties

Compound Name4-(4-bromobut-1-ynyl)-2-fluoroaniline
PubChem CID170465764
Molecular FormulaC10H9BrFN
Molecular Weight242.09 g/mol
Exact Mass240.99
IUPAC Name4-(4-bromobut-1-ynyl)-2-fluoroaniline
SMILESNc1ccc(C#CCCBr)cc1F
InChIInChI=1S/C10H9BrFN/c11-6-2-1-3-8-4-5-10(13)9(12)7-8/h4-5,7H,2,6,13H2
InChIKeyJLOPURUAZINNGS-UHFFFAOYSA-N
XLogP2.54
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.09
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-bromobut-1-ynyl)-2-fluorophenyl]methanamine
CID 170466096
4-(4-bromobut-1-ynyl)-2-fluoro-1-methylbenzene
CID 170465611
4-(12,12-dimethyltridec-1-ynyl)-2-fluoroaniline
CID 151975113
2-amino-4-(4-bromobut-1-ynyl)benzoic acid
CID 170466531
2-fluoro-4-(2-phenylethynyl)aniline
CID 68753540
2-(4-bromobut-1-ynyl)-5-fluoroaniline
CID 170465771
1-bromo-4-(4-bromobut-1-ynyl)benzene
CID 170467111
4-bromo-2-(4-bromobut-1-ynyl)-1-fluorobenzene
CID 170467136
4-amino-3-fluorobenzonitrile;methane
CID 174516091
1-(4-bromobut-1-ynyl)-3-(2-phenylethynyl)benzene
CID 170457243
2-(4-bromobut-1-ynyl)-6-fluoroaniline
CID 170465773
4-(4-chlorobut-1-ynyl)-2-methylaniline
CID 170467501

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromobut-1-ynyl)-2-fluoroaniline?
The IUPAC name of 4-(4-bromobut-1-ynyl)-2-fluoroaniline (CID 170465764) is 4-(4-bromobut-1-ynyl)-2-fluoroaniline.
What is the SMILES notation for 4-(4-bromobut-1-ynyl)-2-fluoroaniline?
The canonical SMILES for 4-(4-bromobut-1-ynyl)-2-fluoroaniline is Nc1ccc(C#CCCBr)cc1F.
What is the InChIKey of 4-(4-bromobut-1-ynyl)-2-fluoroaniline?
The InChIKey is JLOPURUAZINNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFN/c11-6-2-1-3-8-4-5-10(13)9(12)7-8/h4-5,7H,2,6,13H2.
What are the key properties of 4-(4-bromobut-1-ynyl)-2-fluoroaniline?
4-(4-bromobut-1-ynyl)-2-fluoroaniline has a molecular weight of 242.09 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromobut-1-ynyl)-2-fluoroaniline is sourced from PubChem (CID 170465764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).