2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-bromo-3-fluorophenol

C12H16BrFN2O — CID 117488127

IUPAC2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-bromo-3-fluorophenol
SMILESCN1CC(CN)CC1c1c(F)ccc(Br)c1O
InChIInChI=1S/C12H16BrFN2O/c1-16-6-7(5-15)4-10(16)11-9(14)3-2-8(13)12(11)17/h2-3,7,10,17H,4-6,15H2,1H3
InChIKeyZFHOSKNOIMNCNB-UHFFFAOYSA-N
MW303.18 g/mol
LogP2.25
Rot. Bonds2

About 2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-bromo-3-fluorophenol

2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-bromo-3-fluorophenol (PubChem CID 117488127) has the molecular formula C12H16BrFN2O and a molecular weight of 303.18 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-bromo-3-fluorophenol.

Molecular Properties

Compound Name2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-bromo-3-fluorophenol
PubChem CID117488127
Molecular FormulaC12H16BrFN2O
Molecular Weight303.18 g/mol
Exact Mass302.04
IUPAC Name2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-bromo-3-fluorophenol
SMILESCN1CC(CN)CC1c1c(F)ccc(Br)c1O
InChIInChI=1S/C12H16BrFN2O/c1-16-6-7(5-15)4-10(16)11-9(14)3-2-8(13)12(11)17/h2-3,7,10,17H,4-6,15H2,1H3
InChIKeyZFHOSKNOIMNCNB-UHFFFAOYSA-N
XLogP2.25
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.18
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-bromo-3-fluorophenol?
The IUPAC name of 2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-bromo-3-fluorophenol (CID 117488127) is 2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-bromo-3-fluorophenol.
What is the SMILES notation for 2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-bromo-3-fluorophenol?
The canonical SMILES for 2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-bromo-3-fluorophenol is CN1CC(CN)CC1c1c(F)ccc(Br)c1O.
What is the InChIKey of 2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-bromo-3-fluorophenol?
The InChIKey is ZFHOSKNOIMNCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2O/c1-16-6-7(5-15)4-10(16)11-9(14)3-2-8(13)12(11)17/h2-3,7,10,17H,4-6,15H2,1H3.
What are the key properties of 2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-bromo-3-fluorophenol?
2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-bromo-3-fluorophenol has a molecular weight of 303.18 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-bromo-3-fluorophenol is sourced from PubChem (CID 117488127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).