4-bromo-5-fluoro-2-(2-propan-2-ylpyrrolidin-1-yl)aniline

C13H18BrFN2 — CID 116736061

IUPAC4-bromo-5-fluoro-2-(2-propan-2-ylpyrrolidin-1-yl)aniline
SMILESCC(C)C1CCCN1c1cc(Br)c(F)cc1N
InChIInChI=1S/C13H18BrFN2/c1-8(2)12-4-3-5-17(12)13-6-9(14)10(15)7-11(13)16/h6-8,12H,3-5,16H2,1-2H3
InChIKeyYWRCBLDDWBFPHS-UHFFFAOYSA-N
MW301.20 g/mol
LogP3.80
Rot. Bonds2

About 4-bromo-5-fluoro-2-(2-propan-2-ylpyrrolidin-1-yl)aniline

4-bromo-5-fluoro-2-(2-propan-2-ylpyrrolidin-1-yl)aniline (PubChem CID 116736061) has the molecular formula C13H18BrFN2 and a molecular weight of 301.20 g/mol. Its IUPAC name is 4-bromo-5-fluoro-2-(2-propan-2-ylpyrrolidin-1-yl)aniline.

Molecular Properties

Compound Name4-bromo-5-fluoro-2-(2-propan-2-ylpyrrolidin-1-yl)aniline
PubChem CID116736061
Molecular FormulaC13H18BrFN2
Molecular Weight301.20 g/mol
Exact Mass300.06
IUPAC Name4-bromo-5-fluoro-2-(2-propan-2-ylpyrrolidin-1-yl)aniline
SMILESCC(C)C1CCCN1c1cc(Br)c(F)cc1N
InChIInChI=1S/C13H18BrFN2/c1-8(2)12-4-3-5-17(12)13-6-9(14)10(15)7-11(13)16/h6-8,12H,3-5,16H2,1-2H3
InChIKeyYWRCBLDDWBFPHS-UHFFFAOYSA-N
XLogP3.80
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 53.80
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

4-bromo-2-(2,3-dimethylpiperidin-1-yl)-5-fluoroaniline
CID 116735820
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
1-(2-amino-5-bromo-4-fluorophenyl)piperidine-2-carboxamide
CID 116735707
1-(2-amino-5-bromo-4-fluorophenyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 116735536
[1-(2-amino-5-bromo-4-fluorophenyl)piperidin-2-yl]methanol
CID 116735604
4-bromo-5-fluoro-2-(4-methylpiperidin-1-yl)aniline
CID 116735269
1-[4-(bromomethyl)-2-fluorophenyl]-2-propan-2-ylpyrrolidine
CID 107084260
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
1-(2-amino-5-bromo-4-fluorophenyl)piperidin-4-ol
CID 116735284
4-bromo-2-(4-cyclopentylpiperazin-1-yl)-5-fluoroaniline
CID 116735846

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-2-(2-propan-2-ylpyrrolidin-1-yl)aniline?
The IUPAC name of 4-bromo-5-fluoro-2-(2-propan-2-ylpyrrolidin-1-yl)aniline (CID 116736061) is 4-bromo-5-fluoro-2-(2-propan-2-ylpyrrolidin-1-yl)aniline.
What is the SMILES notation for 4-bromo-5-fluoro-2-(2-propan-2-ylpyrrolidin-1-yl)aniline?
The canonical SMILES for 4-bromo-5-fluoro-2-(2-propan-2-ylpyrrolidin-1-yl)aniline is CC(C)C1CCCN1c1cc(Br)c(F)cc1N.
What is the InChIKey of 4-bromo-5-fluoro-2-(2-propan-2-ylpyrrolidin-1-yl)aniline?
The InChIKey is YWRCBLDDWBFPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2/c1-8(2)12-4-3-5-17(12)13-6-9(14)10(15)7-11(13)16/h6-8,12H,3-5,16H2,1-2H3.
What are the key properties of 4-bromo-5-fluoro-2-(2-propan-2-ylpyrrolidin-1-yl)aniline?
4-bromo-5-fluoro-2-(2-propan-2-ylpyrrolidin-1-yl)aniline has a molecular weight of 301.20 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-2-(2-propan-2-ylpyrrolidin-1-yl)aniline is sourced from PubChem (CID 116736061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).