1-[[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]methyl]pyrazole

C12H18F3N3O — CID 95609427

IUPAC1-[[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]methyl]pyrazole
SMILESFC(F)(F)COCCN1CCC[C@@H]1Cn1cccn1
InChIInChI=1S/C12H18F3N3O/c13-12(14,15)10-19-8-7-17-5-1-3-11(17)9-18-6-2-4-16-18/h2,4,6,11H,1,3,5,7-10H2/t11-/m1/s1
InChIKeyPMNCFZWSYDUPJE-LLVKDONJSA-N
MW277.29 g/mol
LogP1.93
Rot. Bonds6

About 1-[[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]methyl]pyrazole

1-[[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]methyl]pyrazole (PubChem CID 95609427) has the molecular formula C12H18F3N3O and a molecular weight of 277.29 g/mol. Its IUPAC name is 1-[[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]methyl]pyrazole.

Molecular Properties

Compound Name1-[[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]methyl]pyrazole
PubChem CID95609427
Molecular FormulaC12H18F3N3O
Molecular Weight277.29 g/mol
Exact Mass277.14
IUPAC Name1-[[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]methyl]pyrazole
SMILESFC(F)(F)COCCN1CCC[C@@H]1Cn1cccn1
InChIInChI=1S/C12H18F3N3O/c13-12(14,15)10-19-8-7-17-5-1-3-11(17)9-18-6-2-4-16-18/h2,4,6,11H,1,3,5,7-10H2/t11-/m1/s1
InChIKeyPMNCFZWSYDUPJE-LLVKDONJSA-N
XLogP1.93
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]methyl]pyrazole?
The IUPAC name of 1-[[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]methyl]pyrazole (CID 95609427) is 1-[[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]methyl]pyrazole.
What is the SMILES notation for 1-[[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]methyl]pyrazole?
The canonical SMILES for 1-[[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]methyl]pyrazole is FC(F)(F)COCCN1CCC[C@@H]1Cn1cccn1.
What is the InChIKey of 1-[[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]methyl]pyrazole?
The InChIKey is PMNCFZWSYDUPJE-LLVKDONJSA-N. The full InChI is InChI=1S/C12H18F3N3O/c13-12(14,15)10-19-8-7-17-5-1-3-11(17)9-18-6-2-4-16-18/h2,4,6,11H,1,3,5,7-10H2/t11-/m1/s1.
What are the key properties of 1-[[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]methyl]pyrazole?
1-[[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]methyl]pyrazole has a molecular weight of 277.29 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]methyl]pyrazole is sourced from PubChem (CID 95609427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).