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

C12H16BrFN2 — CID 107911912

IUPAC3-bromo-4-fluoro-N-(2-pyrrolidin-1-ylethyl)aniline
SMILESFc1ccc(NCCN2CCCC2)cc1Br
InChIInChI=1S/C12H16BrFN2/c13-11-9-10(3-4-12(11)14)15-5-8-16-6-1-2-7-16/h3-4,9,15H,1-2,5-8H2
InChIKeyYJPHAIKXYHASSY-UHFFFAOYSA-N
MW287.18 g/mol
LogP3.10
Rot. Bonds4

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

3-bromo-4-fluoro-N-(2-pyrrolidin-1-ylethyl)aniline (PubChem CID 107911912) has the molecular formula C12H16BrFN2 and a molecular weight of 287.18 g/mol. Its IUPAC name is 3-bromo-4-fluoro-N-(2-pyrrolidin-1-ylethyl)aniline.

Molecular Properties

Compound Name3-bromo-4-fluoro-N-(2-pyrrolidin-1-ylethyl)aniline
PubChem CID107911912
Molecular FormulaC12H16BrFN2
Molecular Weight287.18 g/mol
Exact Mass286.05
IUPAC Name3-bromo-4-fluoro-N-(2-pyrrolidin-1-ylethyl)aniline
SMILESFc1ccc(NCCN2CCCC2)cc1Br
InChIInChI=1S/C12H16BrFN2/c13-11-9-10(3-4-12(11)14)15-5-8-16-6-1-2-7-16/h3-4,9,15H,1-2,5-8H2
InChIKeyYJPHAIKXYHASSY-UHFFFAOYSA-N
XLogP3.10
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.18
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 62573511
4-bromo-3-fluoro-N-(2-morpholin-4-ylethyl)aniline
CID 65437336
3,4-dichloro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 82089741
N-[2-(azepan-1-yl)ethyl]-3-fluoroaniline
CID 62575706
4-N-[2-(azepan-1-yl)ethyl]benzene-1,2,4-triamine
CID 106750490
3-bromo-4-fluoro-N-propylaniline
CID 104776158
4-chloro-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 61494408
3-chloro-4-methyl-N-(2-piperidin-1-ylethyl)aniline
CID 54807377
3-bromo-4-methyl-N-(2-morpholin-4-ylethyl)aniline
CID 39420305
3,5-dimethyl-N-(2-pyrrolidin-1-ylethyl)aniline
CID 82079424
N-(3-bromo-4-fluorophenyl)-1-propylazepan-4-amine
CID 104775951
2-fluoro-5-methyl-N-(2-pyrrolidin-1-ylethyl)aniline
CID 107911386

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoro-N-(2-pyrrolidin-1-ylethyl)aniline?
The IUPAC name of 3-bromo-4-fluoro-N-(2-pyrrolidin-1-ylethyl)aniline (CID 107911912) is 3-bromo-4-fluoro-N-(2-pyrrolidin-1-ylethyl)aniline.
What is the SMILES notation for 3-bromo-4-fluoro-N-(2-pyrrolidin-1-ylethyl)aniline?
The canonical SMILES for 3-bromo-4-fluoro-N-(2-pyrrolidin-1-ylethyl)aniline is Fc1ccc(NCCN2CCCC2)cc1Br.
What is the InChIKey of 3-bromo-4-fluoro-N-(2-pyrrolidin-1-ylethyl)aniline?
The InChIKey is YJPHAIKXYHASSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2/c13-11-9-10(3-4-12(11)14)15-5-8-16-6-1-2-7-16/h3-4,9,15H,1-2,5-8H2.
What are the key properties of 3-bromo-4-fluoro-N-(2-pyrrolidin-1-ylethyl)aniline?
3-bromo-4-fluoro-N-(2-pyrrolidin-1-ylethyl)aniline has a molecular weight of 287.18 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoro-N-(2-pyrrolidin-1-ylethyl)aniline is sourced from PubChem (CID 107911912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).