2-(4-bromobut-1-ynyl)-6-fluoroaniline

C10H9BrFN — CID 170465773

IUPAC2-(4-bromobut-1-ynyl)-6-fluoroaniline
SMILESNc1c(F)cccc1C#CCCBr
InChIInChI=1S/C10H9BrFN/c11-7-2-1-4-8-5-3-6-9(12)10(8)13/h3,5-6H,2,7,13H2
InChIKeyRWDMHGKDTDKORS-UHFFFAOYSA-N
MW242.09 g/mol
LogP2.54
Rot. Bonds1

About 2-(4-bromobut-1-ynyl)-6-fluoroaniline

2-(4-bromobut-1-ynyl)-6-fluoroaniline (PubChem CID 170465773) has the molecular formula C10H9BrFN and a molecular weight of 242.09 g/mol. Its IUPAC name is 2-(4-bromobut-1-ynyl)-6-fluoroaniline.

Molecular Properties

Compound Name2-(4-bromobut-1-ynyl)-6-fluoroaniline
PubChem CID170465773
Molecular FormulaC10H9BrFN
Molecular Weight242.09 g/mol
Exact Mass240.99
IUPAC Name2-(4-bromobut-1-ynyl)-6-fluoroaniline
SMILESNc1c(F)cccc1C#CCCBr
InChIInChI=1S/C10H9BrFN/c11-7-2-1-4-8-5-3-6-9(12)10(8)13/h3,5-6H,2,7,13H2
InChIKeyRWDMHGKDTDKORS-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

2-fluoro-6-[4-(methylamino)but-1-ynyl]aniline
CID 170463998
4-bromo-2-(4-bromobut-1-ynyl)-1-fluorobenzene
CID 170467136
2-(4-bromobut-1-ynyl)-5-fluoroaniline
CID 170465771
3-(4-bromobut-1-ynyl)-2-fluorobenzaldehyde
CID 170465978
4-(4-bromobut-1-ynyl)-2-fluoroaniline
CID 170465764
1-(4-bromobut-1-ynyl)-2-ethoxybenzene
CID 170465998
4-(4-bromobut-1-ynyl)-3-fluorobenzenesulfonamide
CID 170466747
1-(4-bromobut-1-ynyl)-2-propan-2-ylbenzene
CID 170465903
3-(4-bromobut-1-ynyl)-4-chloroaniline
CID 170465757
3-(4-bromobut-1-ynyl)-2-chloropyridine
CID 170465544
4-(4-bromobut-1-ynyl)-1H-benzimidazole
CID 170466223
3-(2-fluorophenyl)prop-2-yn-1-amine;hydrochloride
CID 75365738

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromobut-1-ynyl)-6-fluoroaniline?
The IUPAC name of 2-(4-bromobut-1-ynyl)-6-fluoroaniline (CID 170465773) is 2-(4-bromobut-1-ynyl)-6-fluoroaniline.
What is the SMILES notation for 2-(4-bromobut-1-ynyl)-6-fluoroaniline?
The canonical SMILES for 2-(4-bromobut-1-ynyl)-6-fluoroaniline is Nc1c(F)cccc1C#CCCBr.
What is the InChIKey of 2-(4-bromobut-1-ynyl)-6-fluoroaniline?
The InChIKey is RWDMHGKDTDKORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFN/c11-7-2-1-4-8-5-3-6-9(12)10(8)13/h3,5-6H,2,7,13H2.
What are the key properties of 2-(4-bromobut-1-ynyl)-6-fluoroaniline?
2-(4-bromobut-1-ynyl)-6-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 2-(4-bromobut-1-ynyl)-6-fluoroaniline is sourced from PubChem (CID 170465773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).