[1-methyl-2-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]methanamine

C12H15F3N2 — CID 114058116

IUPAC[1-methyl-2-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]methanamine
SMILESCN1CCC(CN)C1c1cc(F)c(F)cc1F
InChIInChI=1S/C12H15F3N2/c1-17-3-2-7(6-16)12(17)8-4-10(14)11(15)5-9(8)13/h4-5,7,12H,2-3,6,16H2,1H3
InChIKeyAJDXWYMWJSJGQF-UHFFFAOYSA-N
MW244.26 g/mol
LogP2.06
Rot. Bonds2

About [1-methyl-2-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]methanamine

[1-methyl-2-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]methanamine (PubChem CID 114058116) has the molecular formula C12H15F3N2 and a molecular weight of 244.26 g/mol. Its IUPAC name is [1-methyl-2-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-methyl-2-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]methanamine
PubChem CID114058116
Molecular FormulaC12H15F3N2
Molecular Weight244.26 g/mol
Exact Mass244.12
IUPAC Name[1-methyl-2-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]methanamine
SMILESCN1CCC(CN)C1c1cc(F)c(F)cc1F
InChIInChI=1S/C12H15F3N2/c1-17-3-2-7(6-16)12(17)8-4-10(14)11(15)5-9(8)13/h4-5,7,12H,2-3,6,16H2,1H3
InChIKeyAJDXWYMWJSJGQF-UHFFFAOYSA-N
XLogP2.06
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.26
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [1-methyl-2-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-methyl-2-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]methanamine?
The IUPAC name of [1-methyl-2-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]methanamine (CID 114058116) is [1-methyl-2-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]methanamine.
What is the SMILES notation for [1-methyl-2-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]methanamine?
The canonical SMILES for [1-methyl-2-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]methanamine is CN1CCC(CN)C1c1cc(F)c(F)cc1F.
What is the InChIKey of [1-methyl-2-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]methanamine?
The InChIKey is AJDXWYMWJSJGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2/c1-17-3-2-7(6-16)12(17)8-4-10(14)11(15)5-9(8)13/h4-5,7,12H,2-3,6,16H2,1H3.
What are the key properties of [1-methyl-2-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]methanamine?
[1-methyl-2-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]methanamine has a molecular weight of 244.26 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-2-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 114058116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).