6-tert-butyl-2-(trifluoromethyl)-2-azaspiro[3.3]heptane

C11H18F3N — CID 176769051

IUPAC6-tert-butyl-2-(trifluoromethyl)-2-azaspiro[3.3]heptane
SMILESCC(C)(C)C1CC2(C1)CN(C(F)(F)F)C2
InChIInChI=1S/C11H18F3N/c1-9(2,3)8-4-10(5-8)6-15(7-10)11(12,13)14/h8H,4-7H2,1-3H3
InChIKeyNMPGNOFLTQWRMX-UHFFFAOYSA-N
MW221.27 g/mol
LogP3.26
Rot. Bonds

About 6-tert-butyl-2-(trifluoromethyl)-2-azaspiro[3.3]heptane

6-tert-butyl-2-(trifluoromethyl)-2-azaspiro[3.3]heptane (PubChem CID 176769051) has the molecular formula C11H18F3N and a molecular weight of 221.27 g/mol. Its IUPAC name is 6-tert-butyl-2-(trifluoromethyl)-2-azaspiro[3.3]heptane.

Molecular Properties

Compound Name6-tert-butyl-2-(trifluoromethyl)-2-azaspiro[3.3]heptane
PubChem CID176769051
Molecular FormulaC11H18F3N
Molecular Weight221.27 g/mol
Exact Mass221.14
IUPAC Name6-tert-butyl-2-(trifluoromethyl)-2-azaspiro[3.3]heptane
SMILESCC(C)(C)C1CC2(C1)CN(C(F)(F)F)C2
InChIInChI=1S/C11H18F3N/c1-9(2,3)8-4-10(5-8)6-15(7-10)11(12,13)14/h8H,4-7H2,1-3H3
InChIKeyNMPGNOFLTQWRMX-UHFFFAOYSA-N
XLogP3.26
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.27
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-(trifluoromethyl)-2-azaspiro[3.3]heptane?
The IUPAC name of 6-tert-butyl-2-(trifluoromethyl)-2-azaspiro[3.3]heptane (CID 176769051) is 6-tert-butyl-2-(trifluoromethyl)-2-azaspiro[3.3]heptane.
What is the SMILES notation for 6-tert-butyl-2-(trifluoromethyl)-2-azaspiro[3.3]heptane?
The canonical SMILES for 6-tert-butyl-2-(trifluoromethyl)-2-azaspiro[3.3]heptane is CC(C)(C)C1CC2(C1)CN(C(F)(F)F)C2.
What is the InChIKey of 6-tert-butyl-2-(trifluoromethyl)-2-azaspiro[3.3]heptane?
The InChIKey is NMPGNOFLTQWRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N/c1-9(2,3)8-4-10(5-8)6-15(7-10)11(12,13)14/h8H,4-7H2,1-3H3.
What are the key properties of 6-tert-butyl-2-(trifluoromethyl)-2-azaspiro[3.3]heptane?
6-tert-butyl-2-(trifluoromethyl)-2-azaspiro[3.3]heptane has a molecular weight of 221.27 g/mol, XLogP of 3.26, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(trifluoromethyl)-2-azaspiro[3.3]heptane is sourced from PubChem (CID 176769051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).