4-bromo-5-fluoro-2-(3-propylpyrrolidin-1-yl)aniline

C13H18BrFN2 — CID 116736254

IUPAC4-bromo-5-fluoro-2-(3-propylpyrrolidin-1-yl)aniline
SMILESCCCC1CCN(c2cc(Br)c(F)cc2N)C1
InChIInChI=1S/C13H18BrFN2/c1-2-3-9-4-5-17(8-9)13-6-10(14)11(15)7-12(13)16/h6-7,9H,2-5,8,16H2,1H3
InChIKeyIXFXJYSMCSVQFO-UHFFFAOYSA-N
MW301.20 g/mol
LogP3.80
Rot. Bonds3

About 4-bromo-5-fluoro-2-(3-propylpyrrolidin-1-yl)aniline

4-bromo-5-fluoro-2-(3-propylpyrrolidin-1-yl)aniline (PubChem CID 116736254) has the molecular formula C13H18BrFN2 and a molecular weight of 301.20 g/mol. Its IUPAC name is 4-bromo-5-fluoro-2-(3-propylpyrrolidin-1-yl)aniline.

Molecular Properties

Compound Name4-bromo-5-fluoro-2-(3-propylpyrrolidin-1-yl)aniline
PubChem CID116736254
Molecular FormulaC13H18BrFN2
Molecular Weight301.20 g/mol
Exact Mass300.06
IUPAC Name4-bromo-5-fluoro-2-(3-propylpyrrolidin-1-yl)aniline
SMILESCCCC1CCN(c2cc(Br)c(F)cc2N)C1
InChIInChI=1S/C13H18BrFN2/c1-2-3-9-4-5-17(8-9)13-6-10(14)11(15)7-12(13)16/h6-7,9H,2-5,8,16H2,1H3
InChIKeyIXFXJYSMCSVQFO-UHFFFAOYSA-N
XLogP3.80
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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

5-chloro-4-fluoro-2-(3-propylpyrrolidin-1-yl)aniline
CID 113416882
5-bromo-4-fluoro-2-(4-propylazepan-1-yl)aniline
CID 66111343
4-bromo-5-fluoro-2-(4-methylpiperidin-1-yl)aniline
CID 116735269
4-bromo-5-fluoro-2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]aniline
CID 116735900
1-(2-amino-5-bromo-4-fluorophenyl)piperidin-4-ol
CID 116735284
4-bromo-2-(2-ethylmorpholin-4-yl)-5-fluoroaniline
CID 116735520
5-bromo-2-methyl-4-(4-propylpiperidin-1-yl)aniline
CID 114048234
4-bromo-5-fluoro-2-(4-propan-2-ylazepan-1-yl)aniline
CID 116735995
1-(2-amino-5-bromo-4-fluorophenyl)pyrrolidine-3,4-diol
CID 106667362
5-fluoro-2-methoxy-4-(4-propylpiperidin-1-yl)aniline
CID 107259136
5-bromo-4-fluoro-2-(4-methylpiperidin-1-yl)aniline
CID 66112236
3-fluoro-4-(3-propylpyrrolidin-1-yl)benzenecarboximidamide
CID 113417637

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-2-(3-propylpyrrolidin-1-yl)aniline?
The IUPAC name of 4-bromo-5-fluoro-2-(3-propylpyrrolidin-1-yl)aniline (CID 116736254) is 4-bromo-5-fluoro-2-(3-propylpyrrolidin-1-yl)aniline.
What is the SMILES notation for 4-bromo-5-fluoro-2-(3-propylpyrrolidin-1-yl)aniline?
The canonical SMILES for 4-bromo-5-fluoro-2-(3-propylpyrrolidin-1-yl)aniline is CCCC1CCN(c2cc(Br)c(F)cc2N)C1.
What is the InChIKey of 4-bromo-5-fluoro-2-(3-propylpyrrolidin-1-yl)aniline?
The InChIKey is IXFXJYSMCSVQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2/c1-2-3-9-4-5-17(8-9)13-6-10(14)11(15)7-12(13)16/h6-7,9H,2-5,8,16H2,1H3.
What are the key properties of 4-bromo-5-fluoro-2-(3-propylpyrrolidin-1-yl)aniline?
4-bromo-5-fluoro-2-(3-propylpyrrolidin-1-yl)aniline has a molecular weight of 301.20 g/mol, XLogP of 3.80, 3 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-(3-propylpyrrolidin-1-yl)aniline is sourced from PubChem (CID 116736254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).