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

C15H21BrFN3 — CID 116735846

IUPAC4-bromo-2-(4-cyclopentylpiperazin-1-yl)-5-fluoroaniline
SMILESNc1cc(F)c(Br)cc1N1CCN(C2CCCC2)CC1
InChIInChI=1S/C15H21BrFN3/c16-12-9-15(14(18)10-13(12)17)20-7-5-19(6-8-20)11-3-1-2-4-11/h9-11H,1-8,18H2
InChIKeyFOEOGOPWWFTGLH-UHFFFAOYSA-N
MW342.26 g/mol
LogP3.23
Rot. Bonds2

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

4-bromo-2-(4-cyclopentylpiperazin-1-yl)-5-fluoroaniline (PubChem CID 116735846) has the molecular formula C15H21BrFN3 and a molecular weight of 342.26 g/mol. Its IUPAC name is 4-bromo-2-(4-cyclopentylpiperazin-1-yl)-5-fluoroaniline.

Molecular Properties

Compound Name4-bromo-2-(4-cyclopentylpiperazin-1-yl)-5-fluoroaniline
PubChem CID116735846
Molecular FormulaC15H21BrFN3
Molecular Weight342.26 g/mol
Exact Mass341.09
IUPAC Name4-bromo-2-(4-cyclopentylpiperazin-1-yl)-5-fluoroaniline
SMILESNc1cc(F)c(Br)cc1N1CCN(C2CCCC2)CC1
InChIInChI=1S/C15H21BrFN3/c16-12-9-15(14(18)10-13(12)17)20-7-5-19(6-8-20)11-3-1-2-4-11/h9-11H,1-8,18H2
InChIKeyFOEOGOPWWFTGLH-UHFFFAOYSA-N
XLogP3.23
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-5-bromo-4-fluorophenyl)piperidin-4-ol
CID 116735284
4-bromo-5-fluoro-2-(4-methylpiperidin-1-yl)aniline
CID 116735269
5-bromo-2-(4-cyclohexylpiperazin-1-yl)aniline
CID 117013658
4-bromo-5-fluoro-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)aniline
CID 116736108
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
2-(azocan-1-yl)-5-bromo-4-fluoroaniline
CID 66110484
2-(4-cyclopentylpiperazin-1-yl)-5-iodoaniline
CID 66079918
2-(2-amino-5-bromo-4-fluorophenyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 116736184
1-(2-amino-5-bromo-4-fluorophenyl)pyrrolidine-3,4-diol
CID 106667362
5-bromo-4-fluoro-2-(4-methylpiperidin-1-yl)aniline
CID 66112236
[1-(2-amino-5-bromo-4-fluorophenyl)piperidin-2-yl]methanol
CID 116735604

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(4-cyclopentylpiperazin-1-yl)-5-fluoroaniline?
The IUPAC name of 4-bromo-2-(4-cyclopentylpiperazin-1-yl)-5-fluoroaniline (CID 116735846) is 4-bromo-2-(4-cyclopentylpiperazin-1-yl)-5-fluoroaniline.
What is the SMILES notation for 4-bromo-2-(4-cyclopentylpiperazin-1-yl)-5-fluoroaniline?
The canonical SMILES for 4-bromo-2-(4-cyclopentylpiperazin-1-yl)-5-fluoroaniline is Nc1cc(F)c(Br)cc1N1CCN(C2CCCC2)CC1.
What is the InChIKey of 4-bromo-2-(4-cyclopentylpiperazin-1-yl)-5-fluoroaniline?
The InChIKey is FOEOGOPWWFTGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFN3/c16-12-9-15(14(18)10-13(12)17)20-7-5-19(6-8-20)11-3-1-2-4-11/h9-11H,1-8,18H2.
What are the key properties of 4-bromo-2-(4-cyclopentylpiperazin-1-yl)-5-fluoroaniline?
4-bromo-2-(4-cyclopentylpiperazin-1-yl)-5-fluoroaniline has a molecular weight of 342.26 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4-cyclopentylpiperazin-1-yl)-5-fluoroaniline is sourced from PubChem (CID 116735846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).