1-[(4-methoxypyrrolidin-2-yl)methyl]-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine

C12H19F3N2O — CID 114490247

IUPAC1-[(4-methoxypyrrolidin-2-yl)methyl]-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
SMILESCOC1CNC(CN2CC=C(C(F)(F)F)CC2)C1
InChIInChI=1S/C12H19F3N2O/c1-18-11-6-10(16-7-11)8-17-4-2-9(3-5-17)12(13,14)15/h2,10-11,16H,3-8H2,1H3
InChIKeyWMPNHMRLBTUMPX-UHFFFAOYSA-N
MW264.29 g/mol
LogP1.56
Rot. Bonds3

About 1-[(4-methoxypyrrolidin-2-yl)methyl]-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine

1-[(4-methoxypyrrolidin-2-yl)methyl]-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine (PubChem CID 114490247) has the molecular formula C12H19F3N2O and a molecular weight of 264.29 g/mol. Its IUPAC name is 1-[(4-methoxypyrrolidin-2-yl)methyl]-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-[(4-methoxypyrrolidin-2-yl)methyl]-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
PubChem CID114490247
Molecular FormulaC12H19F3N2O
Molecular Weight264.29 g/mol
Exact Mass264.14
IUPAC Name1-[(4-methoxypyrrolidin-2-yl)methyl]-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
SMILESCOC1CNC(CN2CC=C(C(F)(F)F)CC2)C1
InChIInChI=1S/C12H19F3N2O/c1-18-11-6-10(16-7-11)8-17-4-2-9(3-5-17)12(13,14)15/h2,10-11,16H,3-8H2,1H3
InChIKeyWMPNHMRLBTUMPX-UHFFFAOYSA-N
XLogP1.56
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxypyrrolidin-2-yl)methyl]-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-[(4-methoxypyrrolidin-2-yl)methyl]-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine (CID 114490247) is 1-[(4-methoxypyrrolidin-2-yl)methyl]-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-[(4-methoxypyrrolidin-2-yl)methyl]-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-[(4-methoxypyrrolidin-2-yl)methyl]-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine is COC1CNC(CN2CC=C(C(F)(F)F)CC2)C1.
What is the InChIKey of 1-[(4-methoxypyrrolidin-2-yl)methyl]-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
The InChIKey is WMPNHMRLBTUMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O/c1-18-11-6-10(16-7-11)8-17-4-2-9(3-5-17)12(13,14)15/h2,10-11,16H,3-8H2,1H3.
What are the key properties of 1-[(4-methoxypyrrolidin-2-yl)methyl]-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine?
1-[(4-methoxypyrrolidin-2-yl)methyl]-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine has a molecular weight of 264.29 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxypyrrolidin-2-yl)methyl]-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 114490247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).