[5-(5-chloro-2-fluoro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine

C13H18ClFN2O — CID 117434709

IUPAC[5-(5-chloro-2-fluoro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine
SMILESCOc1cc(F)c(C2CC(CN)CN2C)cc1Cl
InChIInChI=1S/C13H18ClFN2O/c1-17-7-8(6-16)3-12(17)9-4-10(14)13(18-2)5-11(9)15/h4-5,8,12H,3,6-7,16H2,1-2H3
InChIKeyLLFQPAOPYWLIAY-UHFFFAOYSA-N
MW272.75 g/mol
LogP2.44
Rot. Bonds3

About [5-(5-chloro-2-fluoro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine

[5-(5-chloro-2-fluoro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine (PubChem CID 117434709) has the molecular formula C13H18ClFN2O and a molecular weight of 272.75 g/mol. Its IUPAC name is [5-(5-chloro-2-fluoro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[5-(5-chloro-2-fluoro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine
PubChem CID117434709
Molecular FormulaC13H18ClFN2O
Molecular Weight272.75 g/mol
Exact Mass272.11
IUPAC Name[5-(5-chloro-2-fluoro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine
SMILESCOc1cc(F)c(C2CC(CN)CN2C)cc1Cl
InChIInChI=1S/C13H18ClFN2O/c1-17-7-8(6-16)3-12(17)9-4-10(14)13(18-2)5-11(9)15/h4-5,8,12H,3,6-7,16H2,1-2H3
InChIKeyLLFQPAOPYWLIAY-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

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Frequently Asked Questions

What is the IUPAC name of [5-(5-chloro-2-fluoro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine?
The IUPAC name of [5-(5-chloro-2-fluoro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine (CID 117434709) is [5-(5-chloro-2-fluoro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [5-(5-chloro-2-fluoro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [5-(5-chloro-2-fluoro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine is COc1cc(F)c(C2CC(CN)CN2C)cc1Cl.
What is the InChIKey of [5-(5-chloro-2-fluoro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine?
The InChIKey is LLFQPAOPYWLIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O/c1-17-7-8(6-16)3-12(17)9-4-10(14)13(18-2)5-11(9)15/h4-5,8,12H,3,6-7,16H2,1-2H3.
What are the key properties of [5-(5-chloro-2-fluoro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine?
[5-(5-chloro-2-fluoro-4-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-(5-chloro-2-fluoro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 117434709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).