4-bromo-3-fluoro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline

C13H18BrFN2 — CID 79540717

IUPAC4-bromo-3-fluoro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
SMILESCC(CC1CCCN1)Nc1ccc(Br)c(F)c1
InChIInChI=1S/C13H18BrFN2/c1-9(7-10-3-2-6-16-10)17-11-4-5-12(14)13(15)8-11/h4-5,8-10,16-17H,2-3,6-7H2,1H3
InChIKeyZLAAMUJCHJOQOQ-UHFFFAOYSA-N
MW301.20 g/mol
LogP3.53
Rot. Bonds4

About 4-bromo-3-fluoro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline

4-bromo-3-fluoro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline (PubChem CID 79540717) has the molecular formula C13H18BrFN2 and a molecular weight of 301.20 g/mol. Its IUPAC name is 4-bromo-3-fluoro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline.

Molecular Properties

Compound Name4-bromo-3-fluoro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
PubChem CID79540717
Molecular FormulaC13H18BrFN2
Molecular Weight301.20 g/mol
Exact Mass300.06
IUPAC Name4-bromo-3-fluoro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
SMILESCC(CC1CCCN1)Nc1ccc(Br)c(F)c1
InChIInChI=1S/C13H18BrFN2/c1-9(7-10-3-2-6-16-10)17-11-4-5-12(14)13(15)8-11/h4-5,8-10,16-17H,2-3,6-7H2,1H3
InChIKeyZLAAMUJCHJOQOQ-UHFFFAOYSA-N
XLogP3.53
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-(1-pyrrolidin-2-ylpropan-2-yl)-3-(trifluoromethyl)aniline
CID 79540658
2-fluoro-1-N-methyl-1-N-propan-2-yl-4-N-(1-pyrrolidin-2-ylpropan-2-yl)benzene-1,4-diamine
CID 79537461
2-bromo-5-fluoro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
CID 107633006
3-bromo-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
CID 79540116
N-[1-(azepan-2-yl)propan-2-yl]-3-bromo-4-methylaniline
CID 79559813
N-[1-(azepan-2-yl)propan-2-yl]-3-fluoro-4-methoxyaniline
CID 79560872
3-bromo-4-methoxy-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79537317
4-bromo-3-nitro-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79767439
4-propan-2-yl-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
CID 79541004
3-methylsulfanyl-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
CID 79541794
4-(1-pyrrolidin-2-ylpropan-2-ylamino)benzene-1,2-dicarbonitrile
CID 107788363
2,4,6-tribromo-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
CID 79541024

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-fluoro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline?
The IUPAC name of 4-bromo-3-fluoro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline (CID 79540717) is 4-bromo-3-fluoro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline.
What is the SMILES notation for 4-bromo-3-fluoro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline?
The canonical SMILES for 4-bromo-3-fluoro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline is CC(CC1CCCN1)Nc1ccc(Br)c(F)c1.
What is the InChIKey of 4-bromo-3-fluoro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline?
The InChIKey is ZLAAMUJCHJOQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2/c1-9(7-10-3-2-6-16-10)17-11-4-5-12(14)13(15)8-11/h4-5,8-10,16-17H,2-3,6-7H2,1H3.
What are the key properties of 4-bromo-3-fluoro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline?
4-bromo-3-fluoro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline has a molecular weight of 301.20 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-fluoro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline is sourced from PubChem (CID 79540717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).