[5-(2,3-difluoro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine

C13H18F2N2O — CID 117394097

IUPAC[5-(2,3-difluoro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine
SMILESCOc1ccc(C2CC(CN)CN2C)c(F)c1F
InChIInChI=1S/C13H18F2N2O/c1-17-7-8(6-16)5-10(17)9-3-4-11(18-2)13(15)12(9)14/h3-4,8,10H,5-7,16H2,1-2H3
InChIKeyWRMISABFJZKJPJ-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.92
Rot. Bonds3

About [5-(2,3-difluoro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine

[5-(2,3-difluoro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine (PubChem CID 117394097) has the molecular formula C13H18F2N2O and a molecular weight of 256.30 g/mol. Its IUPAC name is [5-(2,3-difluoro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[5-(2,3-difluoro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine
PubChem CID117394097
Molecular FormulaC13H18F2N2O
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name[5-(2,3-difluoro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine
SMILESCOc1ccc(C2CC(CN)CN2C)c(F)c1F
InChIInChI=1S/C13H18F2N2O/c1-17-7-8(6-16)5-10(17)9-3-4-11(18-2)13(15)12(9)14/h3-4,8,10H,5-7,16H2,1-2H3
InChIKeyWRMISABFJZKJPJ-UHFFFAOYSA-N
XLogP1.92
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-(2,3-difluoro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine?
The IUPAC name of [5-(2,3-difluoro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine (CID 117394097) is [5-(2,3-difluoro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [5-(2,3-difluoro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [5-(2,3-difluoro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine is COc1ccc(C2CC(CN)CN2C)c(F)c1F.
What is the InChIKey of [5-(2,3-difluoro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine?
The InChIKey is WRMISABFJZKJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O/c1-17-7-8(6-16)5-10(17)9-3-4-11(18-2)13(15)12(9)14/h3-4,8,10H,5-7,16H2,1-2H3.
What are the key properties of [5-(2,3-difluoro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine?
[5-(2,3-difluoro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine has a molecular weight of 256.30 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,3-difluoro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 117394097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).