[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone

C13H16BrFN2O — CID 103840444

IUPAC[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone
SMILESCC1CC(CN)CN1C(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H16BrFN2O/c1-8-4-9(6-16)7-17(8)13(18)10-2-3-12(15)11(14)5-10/h2-3,5,8-9H,4,6-7,16H2,1H3
InChIKeyIRYVDEQQBLWBQE-UHFFFAOYSA-N
MW315.19 g/mol
LogP2.40
Rot. Bonds2

About [4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone

[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone (PubChem CID 103840444) has the molecular formula C13H16BrFN2O and a molecular weight of 315.19 g/mol. Its IUPAC name is [4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone
PubChem CID103840444
Molecular FormulaC13H16BrFN2O
Molecular Weight315.19 g/mol
Exact Mass314.04
IUPAC Name[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone
SMILESCC1CC(CN)CN1C(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H16BrFN2O/c1-8-4-9(6-16)7-17(8)13(18)10-2-3-12(15)11(14)5-10/h2-3,5,8-9H,4,6-7,16H2,1H3
InChIKeyIRYVDEQQBLWBQE-UHFFFAOYSA-N
XLogP2.40
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(2-bromo-4-chlorophenyl)methanone
CID 103840455
[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(2-bromo-4-fluorophenyl)methanone
CID 113322442
[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(3-chlorophenyl)methanone
CID 113322421
[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(2-fluoro-4-methylphenyl)methanone
CID 113322480
(3-bromo-4-fluorophenyl)-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 97250594
(2S,4S)-1-(3-bromo-4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 114019641
(2S,4S)-1-(3-bromo-4-fluorobenzoyl)-4-methoxypyrrolidine-2-carboxamide
CID 128984131
[5-(aminomethyl)-2-methylpiperidin-1-yl]-(3,4-dihydroxyphenyl)methanone
CID 107728737
(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(3-bromo-4-fluorophenyl)methanone
CID 107956055
[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(5-chloro-2-nitrophenyl)methanone
CID 115491876
[(3S)-3-aminopyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride
CID 119934528
[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 115491771

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone?
The IUPAC name of [4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone (CID 103840444) is [4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone.
What is the SMILES notation for [4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone?
The canonical SMILES for [4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone is CC1CC(CN)CN1C(=O)c1ccc(F)c(Br)c1.
What is the InChIKey of [4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone?
The InChIKey is IRYVDEQQBLWBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O/c1-8-4-9(6-16)7-17(8)13(18)10-2-3-12(15)11(14)5-10/h2-3,5,8-9H,4,6-7,16H2,1H3.
What are the key properties of [4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone?
[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone has a molecular weight of 315.19 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone is sourced from PubChem (CID 103840444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).