[2-(aminomethyl)pyrrolidin-1-yl]-[4-(4-bromophenoxy)-3-fluorophenyl]methanone

C18H18BrFN2O2 — CID 119631643

IUPAC[2-(aminomethyl)pyrrolidin-1-yl]-[4-(4-bromophenoxy)-3-fluorophenyl]methanone
SMILESNCC1CCCN1C(=O)c1ccc(Oc2ccc(Br)cc2)c(F)c1
InChIInChI=1S/C18H18BrFN2O2/c19-13-4-6-15(7-5-13)24-17-8-3-12(10-16(17)20)18(23)22-9-1-2-14(22)11-21/h3-8,10,14H,1-2,9,11,21H2
InChIKeyNBYRHBWVTBZEEG-UHFFFAOYSA-N
MW393.26 g/mol
LogP3.94
Rot. Bonds4

About [2-(aminomethyl)pyrrolidin-1-yl]-[4-(4-bromophenoxy)-3-fluorophenyl]methanone

[2-(aminomethyl)pyrrolidin-1-yl]-[4-(4-bromophenoxy)-3-fluorophenyl]methanone (PubChem CID 119631643) has the molecular formula C18H18BrFN2O2 and a molecular weight of 393.26 g/mol. Its IUPAC name is [2-(aminomethyl)pyrrolidin-1-yl]-[4-(4-bromophenoxy)-3-fluorophenyl]methanone.

Molecular Properties

Compound Name[2-(aminomethyl)pyrrolidin-1-yl]-[4-(4-bromophenoxy)-3-fluorophenyl]methanone
PubChem CID119631643
Molecular FormulaC18H18BrFN2O2
Molecular Weight393.26 g/mol
Exact Mass392.05
IUPAC Name[2-(aminomethyl)pyrrolidin-1-yl]-[4-(4-bromophenoxy)-3-fluorophenyl]methanone
SMILESNCC1CCCN1C(=O)c1ccc(Oc2ccc(Br)cc2)c(F)c1
InChIInChI=1S/C18H18BrFN2O2/c19-13-4-6-15(7-5-13)24-17-8-3-12(10-16(17)20)18(23)22-9-1-2-14(22)11-21/h3-8,10,14H,1-2,9,11,21H2
InChIKeyNBYRHBWVTBZEEG-UHFFFAOYSA-N
XLogP3.94
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.26
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(aminomethyl)pyrrolidin-1-yl]-(4-bromophenyl)methanone
CID 66861500
[2-(aminomethyl)pyrrolidin-1-yl]-(4-bromo-3-fluorophenyl)methanone;hydrochloride
CID 119631409
[2-(aminomethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone;hydrochloride
CID 119468153
1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromo-2-fluorophenoxy)ethanone
CID 124702240
[2-(3-aminopropyl)pyrrolidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 63766326
[2-(aminomethyl)pyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 63753428
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 28706941
4-[4-(4-bromophenoxy)-3-fluorobenzoyl]morpholine-2-carboxamide
CID 60607234
[4-(2,4-difluorophenoxy)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119649389
(3-fluoro-4-methoxyphenyl)-[2-(2-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 79546369
N-[(7R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-4-(4-bromophenoxy)-3-fluorobenzamide
CID 97314015
(4-bromo-3-fluorophenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79030390

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-[4-(4-bromophenoxy)-3-fluorophenyl]methanone?
The IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-[4-(4-bromophenoxy)-3-fluorophenyl]methanone (CID 119631643) is [2-(aminomethyl)pyrrolidin-1-yl]-[4-(4-bromophenoxy)-3-fluorophenyl]methanone.
What is the SMILES notation for [2-(aminomethyl)pyrrolidin-1-yl]-[4-(4-bromophenoxy)-3-fluorophenyl]methanone?
The canonical SMILES for [2-(aminomethyl)pyrrolidin-1-yl]-[4-(4-bromophenoxy)-3-fluorophenyl]methanone is NCC1CCCN1C(=O)c1ccc(Oc2ccc(Br)cc2)c(F)c1.
What is the InChIKey of [2-(aminomethyl)pyrrolidin-1-yl]-[4-(4-bromophenoxy)-3-fluorophenyl]methanone?
The InChIKey is NBYRHBWVTBZEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrFN2O2/c19-13-4-6-15(7-5-13)24-17-8-3-12(10-16(17)20)18(23)22-9-1-2-14(22)11-21/h3-8,10,14H,1-2,9,11,21H2.
What are the key properties of [2-(aminomethyl)pyrrolidin-1-yl]-[4-(4-bromophenoxy)-3-fluorophenyl]methanone?
[2-(aminomethyl)pyrrolidin-1-yl]-[4-(4-bromophenoxy)-3-fluorophenyl]methanone has a molecular weight of 393.26 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)pyrrolidin-1-yl]-[4-(4-bromophenoxy)-3-fluorophenyl]methanone is sourced from PubChem (CID 119631643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).