[5-(5-bromo-2,4-difluorophenyl)-1-methylpyrrolidin-3-yl]methanamine

C12H15BrF2N2 — CID 117490471

IUPAC[5-(5-bromo-2,4-difluorophenyl)-1-methylpyrrolidin-3-yl]methanamine
SMILESCN1CC(CN)CC1c1cc(Br)c(F)cc1F
InChIInChI=1S/C12H15BrF2N2/c1-17-6-7(5-16)2-12(17)8-3-9(13)11(15)4-10(8)14/h3-4,7,12H,2,5-6,16H2,1H3
InChIKeyZZUSUXIGBHCQMK-UHFFFAOYSA-N
MW305.17 g/mol
LogP2.68
Rot. Bonds2

About [5-(5-bromo-2,4-difluorophenyl)-1-methylpyrrolidin-3-yl]methanamine

[5-(5-bromo-2,4-difluorophenyl)-1-methylpyrrolidin-3-yl]methanamine (PubChem CID 117490471) has the molecular formula C12H15BrF2N2 and a molecular weight of 305.17 g/mol. Its IUPAC name is [5-(5-bromo-2,4-difluorophenyl)-1-methylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[5-(5-bromo-2,4-difluorophenyl)-1-methylpyrrolidin-3-yl]methanamine
PubChem CID117490471
Molecular FormulaC12H15BrF2N2
Molecular Weight305.17 g/mol
Exact Mass304.04
IUPAC Name[5-(5-bromo-2,4-difluorophenyl)-1-methylpyrrolidin-3-yl]methanamine
SMILESCN1CC(CN)CC1c1cc(Br)c(F)cc1F
InChIInChI=1S/C12H15BrF2N2/c1-17-6-7(5-16)2-12(17)8-3-9(13)11(15)4-10(8)14/h3-4,7,12H,2,5-6,16H2,1H3
InChIKeyZZUSUXIGBHCQMK-UHFFFAOYSA-N
XLogP2.68
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.17
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(5-bromo-2,4-difluorophenyl)-1-methylpyrrolidin-3-yl]methanamine?
The IUPAC name of [5-(5-bromo-2,4-difluorophenyl)-1-methylpyrrolidin-3-yl]methanamine (CID 117490471) is [5-(5-bromo-2,4-difluorophenyl)-1-methylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [5-(5-bromo-2,4-difluorophenyl)-1-methylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [5-(5-bromo-2,4-difluorophenyl)-1-methylpyrrolidin-3-yl]methanamine is CN1CC(CN)CC1c1cc(Br)c(F)cc1F.
What is the InChIKey of [5-(5-bromo-2,4-difluorophenyl)-1-methylpyrrolidin-3-yl]methanamine?
The InChIKey is ZZUSUXIGBHCQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF2N2/c1-17-6-7(5-16)2-12(17)8-3-9(13)11(15)4-10(8)14/h3-4,7,12H,2,5-6,16H2,1H3.
What are the key properties of [5-(5-bromo-2,4-difluorophenyl)-1-methylpyrrolidin-3-yl]methanamine?
[5-(5-bromo-2,4-difluorophenyl)-1-methylpyrrolidin-3-yl]methanamine has a molecular weight of 305.17 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-bromo-2,4-difluorophenyl)-1-methylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 117490471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).