[2-(aminomethyl)pyrrolidin-1-yl]-(4-bromo-3-fluorophenyl)methanone;hydrochloride

C12H15BrClFN2O — CID 119631409

IUPAC[2-(aminomethyl)pyrrolidin-1-yl]-(4-bromo-3-fluorophenyl)methanone;hydrochloride
SMILESCl.NCC1CCCN1C(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C12H14BrFN2O.ClH/c13-10-4-3-8(6-11(10)14)12(17)16-5-1-2-9(16)7-15;/h3-4,6,9H,1-2,5,7,15H2;1H
InChIKeyBUFRMBNBTWROPR-UHFFFAOYSA-N
MW337.62 g/mol
LogP2.57
Rot. Bonds2

About [2-(aminomethyl)pyrrolidin-1-yl]-(4-bromo-3-fluorophenyl)methanone;hydrochloride

[2-(aminomethyl)pyrrolidin-1-yl]-(4-bromo-3-fluorophenyl)methanone;hydrochloride (PubChem CID 119631409) has the molecular formula C12H15BrClFN2O and a molecular weight of 337.62 g/mol. Its IUPAC name is [2-(aminomethyl)pyrrolidin-1-yl]-(4-bromo-3-fluorophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[2-(aminomethyl)pyrrolidin-1-yl]-(4-bromo-3-fluorophenyl)methanone;hydrochloride
PubChem CID119631409
Molecular FormulaC12H15BrClFN2O
Molecular Weight337.62 g/mol
Exact Mass336.00
IUPAC Name[2-(aminomethyl)pyrrolidin-1-yl]-(4-bromo-3-fluorophenyl)methanone;hydrochloride
SMILESCl.NCC1CCCN1C(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C12H14BrFN2O.ClH/c13-10-4-3-8(6-11(10)14)12(17)16-5-1-2-9(16)7-15;/h3-4,6,9H,1-2,5,7,15H2;1H
InChIKeyBUFRMBNBTWROPR-UHFFFAOYSA-N
XLogP2.57
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.62
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-bromo-3-fluorophenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79030390
(4-bromo-3-fluorophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11965285
(4-bromo-3-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484830
[2-(aminomethyl)pyrrolidin-1-yl]-[4-(4-bromophenoxy)-3-fluorophenyl]methanone
CID 119631643
[2-(aminomethyl)pyrrolidin-1-yl]-(4-bromophenyl)methanone
CID 66861500
1-[1-(4-bromo-3-fluorobenzoyl)azepan-2-yl]propan-2-one
CID 79540685
[2-(aminomethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone;hydrochloride
CID 119468153
[2-(aminomethyl)pyrrolidin-1-yl]-[3-fluoro-4-(4-fluoro-2-methylphenyl)phenyl]methanone;hydrochloride
CID 119632720
[2-(aminomethyl)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 55210990
[2-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone;hydrochloride
CID 119630987
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone
CID 124595459
[2-(aminomethyl)pyrrolidin-1-yl]-(2,5-difluorophenyl)methanone;hydrochloride
CID 119631884

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-(4-bromo-3-fluorophenyl)methanone;hydrochloride?
The IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-(4-bromo-3-fluorophenyl)methanone;hydrochloride (CID 119631409) is [2-(aminomethyl)pyrrolidin-1-yl]-(4-bromo-3-fluorophenyl)methanone;hydrochloride.
What is the SMILES notation for [2-(aminomethyl)pyrrolidin-1-yl]-(4-bromo-3-fluorophenyl)methanone;hydrochloride?
The canonical SMILES for [2-(aminomethyl)pyrrolidin-1-yl]-(4-bromo-3-fluorophenyl)methanone;hydrochloride is Cl.NCC1CCCN1C(=O)c1ccc(Br)c(F)c1.
What is the InChIKey of [2-(aminomethyl)pyrrolidin-1-yl]-(4-bromo-3-fluorophenyl)methanone;hydrochloride?
The InChIKey is BUFRMBNBTWROPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O.ClH/c13-10-4-3-8(6-11(10)14)12(17)16-5-1-2-9(16)7-15;/h3-4,6,9H,1-2,5,7,15H2;1H.
What are the key properties of [2-(aminomethyl)pyrrolidin-1-yl]-(4-bromo-3-fluorophenyl)methanone;hydrochloride?
[2-(aminomethyl)pyrrolidin-1-yl]-(4-bromo-3-fluorophenyl)methanone;hydrochloride has a molecular weight of 337.62 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)pyrrolidin-1-yl]-(4-bromo-3-fluorophenyl)methanone;hydrochloride is sourced from PubChem (CID 119631409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).