2-(azocan-1-yl)-5-bromo-4-fluoroaniline

C13H18BrFN2 — CID 66110484

IUPAC2-(azocan-1-yl)-5-bromo-4-fluoroaniline
SMILESNc1cc(Br)c(F)cc1N1CCCCCCC1
InChIInChI=1S/C13H18BrFN2/c14-10-8-12(16)13(9-11(10)15)17-6-4-2-1-3-5-7-17/h8-9H,1-7,16H2
InChIKeyHSPBASVZEXMGCJ-UHFFFAOYSA-N
MW301.20 g/mol
LogP3.94
Rot. Bonds1

About 2-(azocan-1-yl)-5-bromo-4-fluoroaniline

2-(azocan-1-yl)-5-bromo-4-fluoroaniline (PubChem CID 66110484) has the molecular formula C13H18BrFN2 and a molecular weight of 301.20 g/mol. Its IUPAC name is 2-(azocan-1-yl)-5-bromo-4-fluoroaniline.

Molecular Properties

Compound Name2-(azocan-1-yl)-5-bromo-4-fluoroaniline
PubChem CID66110484
Molecular FormulaC13H18BrFN2
Molecular Weight301.20 g/mol
Exact Mass300.06
IUPAC Name2-(azocan-1-yl)-5-bromo-4-fluoroaniline
SMILESNc1cc(Br)c(F)cc1N1CCCCCCC1
InChIInChI=1S/C13H18BrFN2/c14-10-8-12(16)13(9-11(10)15)17-6-4-2-1-3-5-7-17/h8-9H,1-7,16H2
InChIKeyHSPBASVZEXMGCJ-UHFFFAOYSA-N
XLogP3.94
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-4-fluoro-2-(1,4-thiazepan-4-yl)aniline
CID 66112085
4,5-difluoro-2-pyrrolidin-1-ylaniline
CID 130536593
5-bromo-4-fluoro-2-(4-methylpiperidin-1-yl)aniline
CID 66112236
5-bromo-4-fluoro-2-(4-propylazepan-1-yl)aniline
CID 66111343
2-(azepan-1-yl)-5-fluoro-4-methylaniline
CID 103589726
1-[1-(2-amino-4-bromo-5-fluorophenyl)piperidin-4-yl]ethanol
CID 106835340
2-(3-azabicyclo[3.3.1]nonan-3-yl)-5-bromo-4-fluoroaniline
CID 114196247
4-bromo-5-fluoro-2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]aniline
CID 116735900
4-bromo-5-fluoro-2-(4-propan-2-ylazepan-1-yl)aniline
CID 116735995
5-bromo-4-fluoro-2-(2-methylpyrrolidin-1-yl)aniline
CID 66110125
5-bromo-4-fluoro-2-[(2R)-2-methylpyrrolidin-1-yl]aniline
CID 168927625
4-bromo-2-(4-cyclopentylpiperazin-1-yl)-5-fluoroaniline
CID 116735846

Frequently Asked Questions

What is the IUPAC name of 2-(azocan-1-yl)-5-bromo-4-fluoroaniline?
The IUPAC name of 2-(azocan-1-yl)-5-bromo-4-fluoroaniline (CID 66110484) is 2-(azocan-1-yl)-5-bromo-4-fluoroaniline.
What is the SMILES notation for 2-(azocan-1-yl)-5-bromo-4-fluoroaniline?
The canonical SMILES for 2-(azocan-1-yl)-5-bromo-4-fluoroaniline is Nc1cc(Br)c(F)cc1N1CCCCCCC1.
What is the InChIKey of 2-(azocan-1-yl)-5-bromo-4-fluoroaniline?
The InChIKey is HSPBASVZEXMGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2/c14-10-8-12(16)13(9-11(10)15)17-6-4-2-1-3-5-7-17/h8-9H,1-7,16H2.
What are the key properties of 2-(azocan-1-yl)-5-bromo-4-fluoroaniline?
2-(azocan-1-yl)-5-bromo-4-fluoroaniline has a molecular weight of 301.20 g/mol, XLogP of 3.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azocan-1-yl)-5-bromo-4-fluoroaniline is sourced from PubChem (CID 66110484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).