1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromo-2-fluorophenoxy)ethanone

C13H16BrFN2O2 — CID 124702240

IUPAC1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromo-2-fluorophenoxy)ethanone
SMILESNC[C@H]1CCCN1C(=O)COc1ccc(Br)cc1F
InChIInChI=1S/C13H16BrFN2O2/c14-9-3-4-12(11(15)6-9)19-8-13(18)17-5-1-2-10(17)7-16/h3-4,6,10H,1-2,5,7-8,16H2/t10-/m1/s1
InChIKeyYOFIBDYZEJKXAZ-SNVBAGLBSA-N
MW331.19 g/mol
LogP1.92
Rot. Bonds4

About 1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromo-2-fluorophenoxy)ethanone

1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromo-2-fluorophenoxy)ethanone (PubChem CID 124702240) has the molecular formula C13H16BrFN2O2 and a molecular weight of 331.19 g/mol. Its IUPAC name is 1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromo-2-fluorophenoxy)ethanone.

Molecular Properties

Compound Name1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromo-2-fluorophenoxy)ethanone
PubChem CID124702240
Molecular FormulaC13H16BrFN2O2
Molecular Weight331.19 g/mol
Exact Mass330.04
IUPAC Name1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromo-2-fluorophenoxy)ethanone
SMILESNC[C@H]1CCCN1C(=O)COc1ccc(Br)cc1F
InChIInChI=1S/C13H16BrFN2O2/c14-9-3-4-12(11(15)6-9)19-8-13(18)17-5-1-2-10(17)7-16/h3-4,6,10H,1-2,5,7-8,16H2/t10-/m1/s1
InChIKeyYOFIBDYZEJKXAZ-SNVBAGLBSA-N
XLogP1.92
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.19
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(aminomethyl)piperidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 119468063
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromo-2-fluorophenoxy)ethanone
CID 119485838
[2-(aminomethyl)pyrrolidin-1-yl]-[4-(4-bromophenoxy)-3-fluorophenyl]methanone
CID 119631643
1-(azetidin-1-yl)-2-(4-bromo-2-fluorophenoxy)ethanone
CID 78799892
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 119630849
1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(4-bromo-2-fluorophenoxy)ethanone
CID 124592217
1-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79372045
1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone
CID 124702251
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 119633335
1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone
CID 124700114
2-(2,4-difluorophenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119649656
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone;hydrochloride
CID 119633334

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromo-2-fluorophenoxy)ethanone?
The IUPAC name of 1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromo-2-fluorophenoxy)ethanone (CID 124702240) is 1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromo-2-fluorophenoxy)ethanone.
What is the SMILES notation for 1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromo-2-fluorophenoxy)ethanone?
The canonical SMILES for 1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromo-2-fluorophenoxy)ethanone is NC[C@H]1CCCN1C(=O)COc1ccc(Br)cc1F.
What is the InChIKey of 1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromo-2-fluorophenoxy)ethanone?
The InChIKey is YOFIBDYZEJKXAZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16BrFN2O2/c14-9-3-4-12(11(15)6-9)19-8-13(18)17-5-1-2-10(17)7-16/h3-4,6,10H,1-2,5,7-8,16H2/t10-/m1/s1.
What are the key properties of 1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromo-2-fluorophenoxy)ethanone?
1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromo-2-fluorophenoxy)ethanone has a molecular weight of 331.19 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromo-2-fluorophenoxy)ethanone is sourced from PubChem (CID 124702240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).