1-(3-aminopyrrolidin-1-yl)-2-(2-bromo-4-fluorophenyl)ethanone;hydrochloride

C12H15BrClFN2O — CID 170456758

IUPAC1-(3-aminopyrrolidin-1-yl)-2-(2-bromo-4-fluorophenyl)ethanone;hydrochloride
SMILESCl.NC1CCN(C(=O)Cc2ccc(F)cc2Br)C1
InChIInChI=1S/C12H14BrFN2O.ClH/c13-11-6-9(14)2-1-8(11)5-12(17)16-4-3-10(15)7-16;/h1-2,6,10H,3-5,7,15H2;1H
InChIKeyKGFIYNJGCVNZQY-UHFFFAOYSA-N
MW337.62 g/mol
LogP2.11
Rot. Bonds2

About 1-(3-aminopyrrolidin-1-yl)-2-(2-bromo-4-fluorophenyl)ethanone;hydrochloride

1-(3-aminopyrrolidin-1-yl)-2-(2-bromo-4-fluorophenyl)ethanone;hydrochloride (PubChem CID 170456758) has the molecular formula C12H15BrClFN2O and a molecular weight of 337.62 g/mol. Its IUPAC name is 1-(3-aminopyrrolidin-1-yl)-2-(2-bromo-4-fluorophenyl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-(3-aminopyrrolidin-1-yl)-2-(2-bromo-4-fluorophenyl)ethanone;hydrochloride
PubChem CID170456758
Molecular FormulaC12H15BrClFN2O
Molecular Weight337.62 g/mol
Exact Mass336.00
IUPAC Name1-(3-aminopyrrolidin-1-yl)-2-(2-bromo-4-fluorophenyl)ethanone;hydrochloride
SMILESCl.NC1CCN(C(=O)Cc2ccc(F)cc2Br)C1
InChIInChI=1S/C12H14BrFN2O.ClH/c13-11-6-9(14)2-1-8(11)5-12(17)16-4-3-10(15)7-16;/h1-2,6,10H,3-5,7,15H2;1H
InChIKeyKGFIYNJGCVNZQY-UHFFFAOYSA-N
XLogP2.11
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 ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-aminopyrrolidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 62069201
2-(2-bromo-4-fluorophenyl)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 170456788
1-[(3R)-3-aminopiperidin-1-yl]-2-(2,5-difluorophenyl)ethanone
CID 176515261
methyl 1-[2-(2-bromo-4-fluorophenyl)acetyl]piperidine-4-carboxylate
CID 170456776
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4-bromophenyl)ethanone;hydrochloride
CID 119411406
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-bromo-4,5-diethoxyphenyl)ethanone;hydrochloride
CID 119409776
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone;hydrochloride
CID 119934481
1-(3-aminopyrrolidin-1-yl)-2-(4-bromo-3-chlorophenyl)ethanone;hydrochloride
CID 176516000
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2,6-difluorophenyl)ethanone;hydrochloride
CID 119934548
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone
CID 81469146
1-(3-bromo-4-methylpiperidin-1-yl)-2-(2,4-difluorophenyl)ethanone
CID 102962097
1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2,4-difluorophenyl)ethanone;hydrochloride
CID 120727582

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopyrrolidin-1-yl)-2-(2-bromo-4-fluorophenyl)ethanone;hydrochloride?
The IUPAC name of 1-(3-aminopyrrolidin-1-yl)-2-(2-bromo-4-fluorophenyl)ethanone;hydrochloride (CID 170456758) is 1-(3-aminopyrrolidin-1-yl)-2-(2-bromo-4-fluorophenyl)ethanone;hydrochloride.
What is the SMILES notation for 1-(3-aminopyrrolidin-1-yl)-2-(2-bromo-4-fluorophenyl)ethanone;hydrochloride?
The canonical SMILES for 1-(3-aminopyrrolidin-1-yl)-2-(2-bromo-4-fluorophenyl)ethanone;hydrochloride is Cl.NC1CCN(C(=O)Cc2ccc(F)cc2Br)C1.
What is the InChIKey of 1-(3-aminopyrrolidin-1-yl)-2-(2-bromo-4-fluorophenyl)ethanone;hydrochloride?
The InChIKey is KGFIYNJGCVNZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O.ClH/c13-11-6-9(14)2-1-8(11)5-12(17)16-4-3-10(15)7-16;/h1-2,6,10H,3-5,7,15H2;1H.
What are the key properties of 1-(3-aminopyrrolidin-1-yl)-2-(2-bromo-4-fluorophenyl)ethanone;hydrochloride?
1-(3-aminopyrrolidin-1-yl)-2-(2-bromo-4-fluorophenyl)ethanone;hydrochloride has a molecular weight of 337.62 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopyrrolidin-1-yl)-2-(2-bromo-4-fluorophenyl)ethanone;hydrochloride is sourced from PubChem (CID 170456758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).