[5-(3-chloro-5-fluoro-2-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine

C13H18ClFN2O — CID 117434708

IUPAC[5-(3-chloro-5-fluoro-2-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine
SMILESCOc1c(Cl)cc(F)cc1C1CC(CN)CN1C
InChIInChI=1S/C13H18ClFN2O/c1-17-7-8(6-16)3-12(17)10-4-9(15)5-11(14)13(10)18-2/h4-5,8,12H,3,6-7,16H2,1-2H3
InChIKeyFQFNNEHKNQLTMO-UHFFFAOYSA-N
MW272.75 g/mol
LogP2.44
Rot. Bonds3

About [5-(3-chloro-5-fluoro-2-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine

[5-(3-chloro-5-fluoro-2-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine (PubChem CID 117434708) has the molecular formula C13H18ClFN2O and a molecular weight of 272.75 g/mol. Its IUPAC name is [5-(3-chloro-5-fluoro-2-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[5-(3-chloro-5-fluoro-2-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine
PubChem CID117434708
Molecular FormulaC13H18ClFN2O
Molecular Weight272.75 g/mol
Exact Mass272.11
IUPAC Name[5-(3-chloro-5-fluoro-2-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine
SMILESCOc1c(Cl)cc(F)cc1C1CC(CN)CN1C
InChIInChI=1S/C13H18ClFN2O/c1-17-7-8(6-16)3-12(17)10-4-9(15)5-11(14)13(10)18-2/h4-5,8,12H,3,6-7,16H2,1-2H3
InChIKeyFQFNNEHKNQLTMO-UHFFFAOYSA-N
XLogP2.44
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [5-(3-chloro-5-fluoro-2-methoxyphenyl)-1-methylpyrrolidin-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 [5-(3-chloro-5-fluoro-2-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine?
The IUPAC name of [5-(3-chloro-5-fluoro-2-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine (CID 117434708) is [5-(3-chloro-5-fluoro-2-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [5-(3-chloro-5-fluoro-2-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [5-(3-chloro-5-fluoro-2-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine is COc1c(Cl)cc(F)cc1C1CC(CN)CN1C.
What is the InChIKey of [5-(3-chloro-5-fluoro-2-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine?
The InChIKey is FQFNNEHKNQLTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O/c1-17-7-8(6-16)3-12(17)10-4-9(15)5-11(14)13(10)18-2/h4-5,8,12H,3,6-7,16H2,1-2H3.
What are the key properties of [5-(3-chloro-5-fluoro-2-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine?
[5-(3-chloro-5-fluoro-2-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine has a molecular weight of 272.75 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chloro-5-fluoro-2-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 117434708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).