3-bromo-5-fluoro-2-(2-pyrrolidin-1-ylethoxy)aniline

C12H16BrFN2O — CID 107910960

IUPAC3-bromo-5-fluoro-2-(2-pyrrolidin-1-ylethoxy)aniline
SMILESNc1cc(F)cc(Br)c1OCCN1CCCC1
InChIInChI=1S/C12H16BrFN2O/c13-10-7-9(14)8-11(15)12(10)17-6-5-16-3-1-2-4-16/h7-8H,1-6,15H2
InChIKeyBMRQFSZLJYQNGY-UHFFFAOYSA-N
MW303.17 g/mol
LogP2.64
Rot. Bonds4

About 3-bromo-5-fluoro-2-(2-pyrrolidin-1-ylethoxy)aniline

3-bromo-5-fluoro-2-(2-pyrrolidin-1-ylethoxy)aniline (PubChem CID 107910960) has the molecular formula C12H16BrFN2O and a molecular weight of 303.17 g/mol. Its IUPAC name is 3-bromo-5-fluoro-2-(2-pyrrolidin-1-ylethoxy)aniline.

Molecular Properties

Compound Name3-bromo-5-fluoro-2-(2-pyrrolidin-1-ylethoxy)aniline
PubChem CID107910960
Molecular FormulaC12H16BrFN2O
Molecular Weight303.17 g/mol
Exact Mass302.04
IUPAC Name3-bromo-5-fluoro-2-(2-pyrrolidin-1-ylethoxy)aniline
SMILESNc1cc(F)cc(Br)c1OCCN1CCCC1
InChIInChI=1S/C12H16BrFN2O/c13-10-7-9(14)8-11(15)12(10)17-6-5-16-3-1-2-4-16/h7-8H,1-6,15H2
InChIKeyBMRQFSZLJYQNGY-UHFFFAOYSA-N
XLogP2.64
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.17
LogP ≤ 52.64
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

3-bromo-5-fluoro-2-[2-(1-methylpiperidin-2-yl)ethoxy]aniline
CID 107910959
3-bromo-5-fluoro-2-(2-fluoroethoxy)aniline
CID 80698590
4-chloro-5-fluoro-6-(2-pyrrolidin-1-ylethoxy)benzene-1,3-diamine
CID 103553739
3-bromo-5-fluoro-2-(4,4,4-trifluorobutoxy)aniline
CID 113326202
1-[2-(2-bromo-4-chloro-6-fluorophenoxy)ethyl]azetidine
CID 171109307
[3,5-dibromo-4-(2-piperidin-1-ylethoxy)phenyl]methanol
CID 107738824
4-fluoro-2-(2-pyrrolidin-1-ylethoxy)aniline
CID 62376118
3-bromo-5-fluoro-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethoxy)aniline
CID 107076351
3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)aniline
CID 18327476
7-fluoro-8-(2-piperidin-1-ylethoxy)quinolin-5-amine
CID 83164985
3-(2-amino-6-bromo-4-fluorophenoxy)-N-propan-2-ylpropanamide
CID 62622876
3,5-dichloro-4-(2-piperidin-1-ylethoxy)aniline
CID 106891018

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-fluoro-2-(2-pyrrolidin-1-ylethoxy)aniline?
The IUPAC name of 3-bromo-5-fluoro-2-(2-pyrrolidin-1-ylethoxy)aniline (CID 107910960) is 3-bromo-5-fluoro-2-(2-pyrrolidin-1-ylethoxy)aniline.
What is the SMILES notation for 3-bromo-5-fluoro-2-(2-pyrrolidin-1-ylethoxy)aniline?
The canonical SMILES for 3-bromo-5-fluoro-2-(2-pyrrolidin-1-ylethoxy)aniline is Nc1cc(F)cc(Br)c1OCCN1CCCC1.
What is the InChIKey of 3-bromo-5-fluoro-2-(2-pyrrolidin-1-ylethoxy)aniline?
The InChIKey is BMRQFSZLJYQNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2O/c13-10-7-9(14)8-11(15)12(10)17-6-5-16-3-1-2-4-16/h7-8H,1-6,15H2.
What are the key properties of 3-bromo-5-fluoro-2-(2-pyrrolidin-1-ylethoxy)aniline?
3-bromo-5-fluoro-2-(2-pyrrolidin-1-ylethoxy)aniline has a molecular weight of 303.17 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-fluoro-2-(2-pyrrolidin-1-ylethoxy)aniline is sourced from PubChem (CID 107910960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).