2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane

C12H13F3N2O — CID 135192815

IUPAC2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane
SMILESFC(F)(F)Oc1ccc(N2CC3(CNC3)C2)cc1
InChIInChI=1S/C12H13F3N2O/c13-12(14,15)18-10-3-1-9(2-4-10)17-7-11(8-17)5-16-6-11/h1-4,16H,5-8H2
InChIKeyMSJWGOJMZFDRFY-UHFFFAOYSA-N
MW258.24 g/mol
LogP1.99
Rot. Bonds2

About 2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane

2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane (PubChem CID 135192815) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is 2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane.

Molecular Properties

Compound Name2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane
PubChem CID135192815
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC Name2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane
SMILESFC(F)(F)Oc1ccc(N2CC3(CNC3)C2)cc1
InChIInChI=1S/C12H13F3N2O/c13-12(14,15)18-10-3-1-9(2-4-10)17-7-11(8-17)5-16-6-11/h1-4,16H,5-8H2
InChIKeyMSJWGOJMZFDRFY-UHFFFAOYSA-N
XLogP1.99
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane?
The IUPAC name of 2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane (CID 135192815) is 2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane.
What is the SMILES notation for 2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane?
The canonical SMILES for 2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane is FC(F)(F)Oc1ccc(N2CC3(CNC3)C2)cc1.
What is the InChIKey of 2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane?
The InChIKey is MSJWGOJMZFDRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O/c13-12(14,15)18-10-3-1-9(2-4-10)17-7-11(8-17)5-16-6-11/h1-4,16H,5-8H2.
What are the key properties of 2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane?
2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane has a molecular weight of 258.24 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethoxy)phenyl]-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 135192815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).