1-methyl-3-[4-(trifluoromethoxy)cyclohepta-1,3,5-trien-1-yl]oxypyrrolidine

C13H16F3NO2 — CID 145415502

IUPAC1-methyl-3-[4-(trifluoromethoxy)cyclohepta-1,3,5-trien-1-yl]oxypyrrolidine
SMILESCN1CCC(OC2=CC=C(OC(F)(F)F)C=CC2)C1
InChIInChI=1S/C13H16F3NO2/c1-17-8-7-12(9-17)18-10-3-2-4-11(6-5-10)19-13(14,15)16/h2,4-6,12H,3,7-9H2,1H3
InChIKeyIRXYHQDUIAPUER-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.97
Rot. Bonds3

About 1-methyl-3-[4-(trifluoromethoxy)cyclohepta-1,3,5-trien-1-yl]oxypyrrolidine

1-methyl-3-[4-(trifluoromethoxy)cyclohepta-1,3,5-trien-1-yl]oxypyrrolidine (PubChem CID 145415502) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is 1-methyl-3-[4-(trifluoromethoxy)cyclohepta-1,3,5-trien-1-yl]oxypyrrolidine.

Molecular Properties

Compound Name1-methyl-3-[4-(trifluoromethoxy)cyclohepta-1,3,5-trien-1-yl]oxypyrrolidine
PubChem CID145415502
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name1-methyl-3-[4-(trifluoromethoxy)cyclohepta-1,3,5-trien-1-yl]oxypyrrolidine
SMILESCN1CCC(OC2=CC=C(OC(F)(F)F)C=CC2)C1
InChIInChI=1S/C13H16F3NO2/c1-17-8-7-12(9-17)18-10-3-2-4-11(6-5-10)19-13(14,15)16/h2,4-6,12H,3,7-9H2,1H3
InChIKeyIRXYHQDUIAPUER-UHFFFAOYSA-N
XLogP2.97
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-(trifluoromethoxy)cyclohepta-1,3,5-trien-1-yl]oxypyrrolidine?
The IUPAC name of 1-methyl-3-[4-(trifluoromethoxy)cyclohepta-1,3,5-trien-1-yl]oxypyrrolidine (CID 145415502) is 1-methyl-3-[4-(trifluoromethoxy)cyclohepta-1,3,5-trien-1-yl]oxypyrrolidine.
What is the SMILES notation for 1-methyl-3-[4-(trifluoromethoxy)cyclohepta-1,3,5-trien-1-yl]oxypyrrolidine?
The canonical SMILES for 1-methyl-3-[4-(trifluoromethoxy)cyclohepta-1,3,5-trien-1-yl]oxypyrrolidine is CN1CCC(OC2=CC=C(OC(F)(F)F)C=CC2)C1.
What is the InChIKey of 1-methyl-3-[4-(trifluoromethoxy)cyclohepta-1,3,5-trien-1-yl]oxypyrrolidine?
The InChIKey is IRXYHQDUIAPUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-17-8-7-12(9-17)18-10-3-2-4-11(6-5-10)19-13(14,15)16/h2,4-6,12H,3,7-9H2,1H3.
What are the key properties of 1-methyl-3-[4-(trifluoromethoxy)cyclohepta-1,3,5-trien-1-yl]oxypyrrolidine?
1-methyl-3-[4-(trifluoromethoxy)cyclohepta-1,3,5-trien-1-yl]oxypyrrolidine has a molecular weight of 275.27 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-(trifluoromethoxy)cyclohepta-1,3,5-trien-1-yl]oxypyrrolidine is sourced from PubChem (CID 145415502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).