6-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2,3-difluorophenol

C12H16F2N2O — CID 117357612

IUPAC6-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2,3-difluorophenol
SMILESCN1CC(CN)CC1c1ccc(F)c(F)c1O
InChIInChI=1S/C12H16F2N2O/c1-16-6-7(5-15)4-10(16)8-2-3-9(13)11(14)12(8)17/h2-3,7,10,17H,4-6,15H2,1H3
InChIKeyKQTKHXMHICLFLM-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.62
Rot. Bonds2

About 6-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2,3-difluorophenol

6-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2,3-difluorophenol (PubChem CID 117357612) has the molecular formula C12H16F2N2O and a molecular weight of 242.27 g/mol. Its IUPAC name is 6-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2,3-difluorophenol.

Molecular Properties

Compound Name6-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2,3-difluorophenol
PubChem CID117357612
Molecular FormulaC12H16F2N2O
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name6-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2,3-difluorophenol
SMILESCN1CC(CN)CC1c1ccc(F)c(F)c1O
InChIInChI=1S/C12H16F2N2O/c1-16-6-7(5-15)4-10(16)8-2-3-9(13)11(14)12(8)17/h2-3,7,10,17H,4-6,15H2,1H3
InChIKeyKQTKHXMHICLFLM-UHFFFAOYSA-N
XLogP1.62
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.62
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 6-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2,3-difluorophenol?
The IUPAC name of 6-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2,3-difluorophenol (CID 117357612) is 6-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2,3-difluorophenol.
What is the SMILES notation for 6-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2,3-difluorophenol?
The canonical SMILES for 6-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2,3-difluorophenol is CN1CC(CN)CC1c1ccc(F)c(F)c1O.
What is the InChIKey of 6-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2,3-difluorophenol?
The InChIKey is KQTKHXMHICLFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O/c1-16-6-7(5-15)4-10(16)8-2-3-9(13)11(14)12(8)17/h2-3,7,10,17H,4-6,15H2,1H3.
What are the key properties of 6-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2,3-difluorophenol?
6-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2,3-difluorophenol has a molecular weight of 242.27 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2,3-difluorophenol is sourced from PubChem (CID 117357612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).