[5-(2-bromo-3-fluoro-6-methylphenyl)-1-methylpyrrolidin-3-yl]methanamine

C13H18BrFN2 — CID 117485269

IUPAC[5-(2-bromo-3-fluoro-6-methylphenyl)-1-methylpyrrolidin-3-yl]methanamine
SMILESCc1ccc(F)c(Br)c1C1CC(CN)CN1C
InChIInChI=1S/C13H18BrFN2/c1-8-3-4-10(15)13(14)12(8)11-5-9(6-16)7-17(11)2/h3-4,9,11H,5-7,16H2,1-2H3
InChIKeyXTTGUZMELLLMHZ-UHFFFAOYSA-N
MW301.20 g/mol
LogP2.85
Rot. Bonds2

About [5-(2-bromo-3-fluoro-6-methylphenyl)-1-methylpyrrolidin-3-yl]methanamine

[5-(2-bromo-3-fluoro-6-methylphenyl)-1-methylpyrrolidin-3-yl]methanamine (PubChem CID 117485269) has the molecular formula C13H18BrFN2 and a molecular weight of 301.20 g/mol. Its IUPAC name is [5-(2-bromo-3-fluoro-6-methylphenyl)-1-methylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[5-(2-bromo-3-fluoro-6-methylphenyl)-1-methylpyrrolidin-3-yl]methanamine
PubChem CID117485269
Molecular FormulaC13H18BrFN2
Molecular Weight301.20 g/mol
Exact Mass300.06
IUPAC Name[5-(2-bromo-3-fluoro-6-methylphenyl)-1-methylpyrrolidin-3-yl]methanamine
SMILESCc1ccc(F)c(Br)c1C1CC(CN)CN1C
InChIInChI=1S/C13H18BrFN2/c1-8-3-4-10(15)13(14)12(8)11-5-9(6-16)7-17(11)2/h3-4,9,11H,5-7,16H2,1-2H3
InChIKeyXTTGUZMELLLMHZ-UHFFFAOYSA-N
XLogP2.85
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [5-(2-bromo-3-fluoro-6-methylphenyl)-1-methylpyrrolidin-3-yl]methanamine?
The IUPAC name of [5-(2-bromo-3-fluoro-6-methylphenyl)-1-methylpyrrolidin-3-yl]methanamine (CID 117485269) is [5-(2-bromo-3-fluoro-6-methylphenyl)-1-methylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [5-(2-bromo-3-fluoro-6-methylphenyl)-1-methylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [5-(2-bromo-3-fluoro-6-methylphenyl)-1-methylpyrrolidin-3-yl]methanamine is Cc1ccc(F)c(Br)c1C1CC(CN)CN1C.
What is the InChIKey of [5-(2-bromo-3-fluoro-6-methylphenyl)-1-methylpyrrolidin-3-yl]methanamine?
The InChIKey is XTTGUZMELLLMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2/c1-8-3-4-10(15)13(14)12(8)11-5-9(6-16)7-17(11)2/h3-4,9,11H,5-7,16H2,1-2H3.
What are the key properties of [5-(2-bromo-3-fluoro-6-methylphenyl)-1-methylpyrrolidin-3-yl]methanamine?
[5-(2-bromo-3-fluoro-6-methylphenyl)-1-methylpyrrolidin-3-yl]methanamine has a molecular weight of 301.20 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-bromo-3-fluoro-6-methylphenyl)-1-methylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 117485269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).