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2-[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-oxa-1-azaspiro[4.5]dec-1-ene

C18H21F3N2O2 — CID 86275916

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-oxa-1-azaspiro[4.5]dec-1-ene
SMILESFC(F)(F)COc1cc(C2=NC3(CCCCC3)CO2)ncc1C1CC1
InChIInChI=1S/C18H21F3N2O2/c19-18(20,21)11-24-15-8-14(22-9-13(15)12-4-5-12)16-23-17(10-25-16)6-2-1-3-7-17/h8-9,12H,1-7,10-11H2
InChIKeyPOEMRGVWNWEWHJ-UHFFFAOYSA-N
MW354.37 g/mol
LogP4.38
Rot. Bonds4

About 2-[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-oxa-1-azaspiro[4.5]dec-1-ene

2-[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-oxa-1-azaspiro[4.5]dec-1-ene (PubChem CID 86275916) has the molecular formula C18H21F3N2O2 and a molecular weight of 354.37 g/mol. Its IUPAC name is 2-[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-oxa-1-azaspiro[4.5]dec-1-ene.

Molecular Properties

Compound Name2-[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-oxa-1-azaspiro[4.5]dec-1-ene
PubChem CID86275916
Molecular FormulaC18H21F3N2O2
Molecular Weight354.37 g/mol
Exact Mass354.16
IUPAC Name2-[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-oxa-1-azaspiro[4.5]dec-1-ene
SMILESFC(F)(F)COc1cc(C2=NC3(CCCCC3)CO2)ncc1C1CC1
InChIInChI=1S/C18H21F3N2O2/c19-18(20,21)11-24-15-8-14(22-9-13(15)12-4-5-12)16-23-17(10-25-16)6-2-1-3-7-17/h8-9,12H,1-7,10-11H2
InChIKeyPOEMRGVWNWEWHJ-UHFFFAOYSA-N
XLogP4.38
TPSA43.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-oxa-1-azaspiro[4.5]dec-1-ene?
The IUPAC name of 2-[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-oxa-1-azaspiro[4.5]dec-1-ene (CID 86275916) is 2-[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-oxa-1-azaspiro[4.5]dec-1-ene.
What is the SMILES notation for 2-[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-oxa-1-azaspiro[4.5]dec-1-ene?
The canonical SMILES for 2-[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-oxa-1-azaspiro[4.5]dec-1-ene is FC(F)(F)COc1cc(C2=NC3(CCCCC3)CO2)ncc1C1CC1.
What is the InChIKey of 2-[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-oxa-1-azaspiro[4.5]dec-1-ene?
The InChIKey is POEMRGVWNWEWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O2/c19-18(20,21)11-24-15-8-14(22-9-13(15)12-4-5-12)16-23-17(10-25-16)6-2-1-3-7-17/h8-9,12H,1-7,10-11H2.
What are the key properties of 2-[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-oxa-1-azaspiro[4.5]dec-1-ene?
2-[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-oxa-1-azaspiro[4.5]dec-1-ene has a molecular weight of 354.37 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-oxa-1-azaspiro[4.5]dec-1-ene is sourced from PubChem (CID 86275916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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