1-(2-oxaspiro[3.3]heptan-6-yl)-2-propan-2-yl-4-(trifluoromethyl)imidazole

C13H17F3N2O — CID 170707643

IUPAC1-(2-oxaspiro[3.3]heptan-6-yl)-2-propan-2-yl-4-(trifluoromethyl)imidazole
SMILESCC(C)c1nc(C(F)(F)F)cn1C1CC2(COC2)C1
InChIInChI=1S/C13H17F3N2O/c1-8(2)11-17-10(13(14,15)16)5-18(11)9-3-12(4-9)6-19-7-12/h5,8-9H,3-4,6-7H2,1-2H3
InChIKeyCFVJBOPBHMOUJP-UHFFFAOYSA-N
MW274.29 g/mol
LogP3.38
Rot. Bonds2

About 1-(2-oxaspiro[3.3]heptan-6-yl)-2-propan-2-yl-4-(trifluoromethyl)imidazole

1-(2-oxaspiro[3.3]heptan-6-yl)-2-propan-2-yl-4-(trifluoromethyl)imidazole (PubChem CID 170707643) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is 1-(2-oxaspiro[3.3]heptan-6-yl)-2-propan-2-yl-4-(trifluoromethyl)imidazole.

Molecular Properties

Compound Name1-(2-oxaspiro[3.3]heptan-6-yl)-2-propan-2-yl-4-(trifluoromethyl)imidazole
PubChem CID170707643
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name1-(2-oxaspiro[3.3]heptan-6-yl)-2-propan-2-yl-4-(trifluoromethyl)imidazole
SMILESCC(C)c1nc(C(F)(F)F)cn1C1CC2(COC2)C1
InChIInChI=1S/C13H17F3N2O/c1-8(2)11-17-10(13(14,15)16)5-18(11)9-3-12(4-9)6-19-7-12/h5,8-9H,3-4,6-7H2,1-2H3
InChIKeyCFVJBOPBHMOUJP-UHFFFAOYSA-N
XLogP3.38
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-oxaspiro[3.3]heptan-6-yl)-2-propan-2-yl-4-(trifluoromethyl)imidazole?
The IUPAC name of 1-(2-oxaspiro[3.3]heptan-6-yl)-2-propan-2-yl-4-(trifluoromethyl)imidazole (CID 170707643) is 1-(2-oxaspiro[3.3]heptan-6-yl)-2-propan-2-yl-4-(trifluoromethyl)imidazole.
What is the SMILES notation for 1-(2-oxaspiro[3.3]heptan-6-yl)-2-propan-2-yl-4-(trifluoromethyl)imidazole?
The canonical SMILES for 1-(2-oxaspiro[3.3]heptan-6-yl)-2-propan-2-yl-4-(trifluoromethyl)imidazole is CC(C)c1nc(C(F)(F)F)cn1C1CC2(COC2)C1.
What is the InChIKey of 1-(2-oxaspiro[3.3]heptan-6-yl)-2-propan-2-yl-4-(trifluoromethyl)imidazole?
The InChIKey is CFVJBOPBHMOUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O/c1-8(2)11-17-10(13(14,15)16)5-18(11)9-3-12(4-9)6-19-7-12/h5,8-9H,3-4,6-7H2,1-2H3.
What are the key properties of 1-(2-oxaspiro[3.3]heptan-6-yl)-2-propan-2-yl-4-(trifluoromethyl)imidazole?
1-(2-oxaspiro[3.3]heptan-6-yl)-2-propan-2-yl-4-(trifluoromethyl)imidazole has a molecular weight of 274.29 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxaspiro[3.3]heptan-6-yl)-2-propan-2-yl-4-(trifluoromethyl)imidazole is sourced from PubChem (CID 170707643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).