[5-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-1-methylpyrrolidin-3-yl]methanamine

C15H23FN2O2 — CID 117453932

IUPAC[5-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-1-methylpyrrolidin-3-yl]methanamine
SMILESCOc1cc(C2CC(CN)CN2C)cc(CF)c1OC
InChIInChI=1S/C15H23FN2O2/c1-18-9-10(8-17)4-13(18)11-5-12(7-16)15(20-3)14(6-11)19-2/h5-6,10,13H,4,7-9,17H2,1-3H3
InChIKeyYJMHTMBSYYALCM-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.12
Rot. Bonds5

About [5-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-1-methylpyrrolidin-3-yl]methanamine

[5-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-1-methylpyrrolidin-3-yl]methanamine (PubChem CID 117453932) has the molecular formula C15H23FN2O2 and a molecular weight of 282.36 g/mol. Its IUPAC name is [5-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-1-methylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[5-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-1-methylpyrrolidin-3-yl]methanamine
PubChem CID117453932
Molecular FormulaC15H23FN2O2
Molecular Weight282.36 g/mol
Exact Mass282.17
IUPAC Name[5-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-1-methylpyrrolidin-3-yl]methanamine
SMILESCOc1cc(C2CC(CN)CN2C)cc(CF)c1OC
InChIInChI=1S/C15H23FN2O2/c1-18-9-10(8-17)4-13(18)11-5-12(7-16)15(20-3)14(6-11)19-2/h5-6,10,13H,4,7-9,17H2,1-3H3
InChIKeyYJMHTMBSYYALCM-UHFFFAOYSA-N
XLogP2.12
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-1-methylpyrrolidin-3-yl]methanamine?
The IUPAC name of [5-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-1-methylpyrrolidin-3-yl]methanamine (CID 117453932) is [5-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-1-methylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [5-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-1-methylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [5-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-1-methylpyrrolidin-3-yl]methanamine is COc1cc(C2CC(CN)CN2C)cc(CF)c1OC.
What is the InChIKey of [5-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-1-methylpyrrolidin-3-yl]methanamine?
The InChIKey is YJMHTMBSYYALCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2O2/c1-18-9-10(8-17)4-13(18)11-5-12(7-16)15(20-3)14(6-11)19-2/h5-6,10,13H,4,7-9,17H2,1-3H3.
What are the key properties of [5-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-1-methylpyrrolidin-3-yl]methanamine?
[5-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-1-methylpyrrolidin-3-yl]methanamine has a molecular weight of 282.36 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-1-methylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 117453932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).