1-[4-(2,8-diazaspiro[4.5]decan-2-yl)phenyl]-2,2,2-trifluoroethanol

C16H21F3N2O — CID 123397942

IUPAC1-[4-(2,8-diazaspiro[4.5]decan-2-yl)phenyl]-2,2,2-trifluoroethanol
SMILESOC(c1ccc(N2CCC3(CCNCC3)C2)cc1)C(F)(F)F
InChIInChI=1S/C16H21F3N2O/c17-16(18,19)14(22)12-1-3-13(4-2-12)21-10-7-15(11-21)5-8-20-9-6-15/h1-4,14,20,22H,5-11H2
InChIKeyMASPAABIADRFHC-UHFFFAOYSA-N
MW314.35 g/mol
LogP2.86
Rot. Bonds2

About 1-[4-(2,8-diazaspiro[4.5]decan-2-yl)phenyl]-2,2,2-trifluoroethanol

1-[4-(2,8-diazaspiro[4.5]decan-2-yl)phenyl]-2,2,2-trifluoroethanol (PubChem CID 123397942) has the molecular formula C16H21F3N2O and a molecular weight of 314.35 g/mol. Its IUPAC name is 1-[4-(2,8-diazaspiro[4.5]decan-2-yl)phenyl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-[4-(2,8-diazaspiro[4.5]decan-2-yl)phenyl]-2,2,2-trifluoroethanol
PubChem CID123397942
Molecular FormulaC16H21F3N2O
Molecular Weight314.35 g/mol
Exact Mass314.16
IUPAC Name1-[4-(2,8-diazaspiro[4.5]decan-2-yl)phenyl]-2,2,2-trifluoroethanol
SMILESOC(c1ccc(N2CCC3(CCNCC3)C2)cc1)C(F)(F)F
InChIInChI=1S/C16H21F3N2O/c17-16(18,19)14(22)12-1-3-13(4-2-12)21-10-7-15(11-21)5-8-20-9-6-15/h1-4,14,20,22H,5-11H2
InChIKeyMASPAABIADRFHC-UHFFFAOYSA-N
XLogP2.86
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 1-[4-(2,8-diazaspiro[4.5]decan-2-yl)phenyl]-2,2,2-trifluoroethanol 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 1-[4-(2,8-diazaspiro[4.5]decan-2-yl)phenyl]-2,2,2-trifluoroethanol?
The IUPAC name of 1-[4-(2,8-diazaspiro[4.5]decan-2-yl)phenyl]-2,2,2-trifluoroethanol (CID 123397942) is 1-[4-(2,8-diazaspiro[4.5]decan-2-yl)phenyl]-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-[4-(2,8-diazaspiro[4.5]decan-2-yl)phenyl]-2,2,2-trifluoroethanol?
The canonical SMILES for 1-[4-(2,8-diazaspiro[4.5]decan-2-yl)phenyl]-2,2,2-trifluoroethanol is OC(c1ccc(N2CCC3(CCNCC3)C2)cc1)C(F)(F)F.
What is the InChIKey of 1-[4-(2,8-diazaspiro[4.5]decan-2-yl)phenyl]-2,2,2-trifluoroethanol?
The InChIKey is MASPAABIADRFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O/c17-16(18,19)14(22)12-1-3-13(4-2-12)21-10-7-15(11-21)5-8-20-9-6-15/h1-4,14,20,22H,5-11H2.
What are the key properties of 1-[4-(2,8-diazaspiro[4.5]decan-2-yl)phenyl]-2,2,2-trifluoroethanol?
1-[4-(2,8-diazaspiro[4.5]decan-2-yl)phenyl]-2,2,2-trifluoroethanol has a molecular weight of 314.35 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,8-diazaspiro[4.5]decan-2-yl)phenyl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 123397942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).