(1R,3S)-7-(4,4,4-trifluorobutyl)-7-azaspiro[3.5]nonane-1,3-diol

C12H20F3NO2 — CID 72875743

IUPAC(1R,3S)-7-(4,4,4-trifluorobutyl)-7-azaspiro[3.5]nonane-1,3-diol
SMILESO[C@@H]1C[C@H](O)C12CCN(CCCC(F)(F)F)CC2
InChIInChI=1S/C12H20F3NO2/c13-12(14,15)2-1-5-16-6-3-11(4-7-16)9(17)8-10(11)18/h9-10,17-18H,1-8H2/t9-,10+
InChIKeyRIKPYOSHPPDCJB-AOOOYVTPSA-N
MW267.29 g/mol
LogP1.54
Rot. Bonds3

About (1R,3S)-7-(4,4,4-trifluorobutyl)-7-azaspiro[3.5]nonane-1,3-diol

(1R,3S)-7-(4,4,4-trifluorobutyl)-7-azaspiro[3.5]nonane-1,3-diol (PubChem CID 72875743) has the molecular formula C12H20F3NO2 and a molecular weight of 267.29 g/mol. Its IUPAC name is (1R,3S)-7-(4,4,4-trifluorobutyl)-7-azaspiro[3.5]nonane-1,3-diol.

Molecular Properties

Compound Name(1R,3S)-7-(4,4,4-trifluorobutyl)-7-azaspiro[3.5]nonane-1,3-diol
PubChem CID72875743
Molecular FormulaC12H20F3NO2
Molecular Weight267.29 g/mol
Exact Mass267.14
IUPAC Name(1R,3S)-7-(4,4,4-trifluorobutyl)-7-azaspiro[3.5]nonane-1,3-diol
SMILESO[C@@H]1C[C@H](O)C12CCN(CCCC(F)(F)F)CC2
InChIInChI=1S/C12H20F3NO2/c13-12(14,15)2-1-5-16-6-3-11(4-7-16)9(17)8-10(11)18/h9-10,17-18H,1-8H2/t9-,10+
InChIKeyRIKPYOSHPPDCJB-AOOOYVTPSA-N
XLogP1.54
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,3S)-7-(4,4,4-trifluorobutyl)-7-azaspiro[3.5]nonane-1,3-diol?
The IUPAC name of (1R,3S)-7-(4,4,4-trifluorobutyl)-7-azaspiro[3.5]nonane-1,3-diol (CID 72875743) is (1R,3S)-7-(4,4,4-trifluorobutyl)-7-azaspiro[3.5]nonane-1,3-diol.
What is the SMILES notation for (1R,3S)-7-(4,4,4-trifluorobutyl)-7-azaspiro[3.5]nonane-1,3-diol?
The canonical SMILES for (1R,3S)-7-(4,4,4-trifluorobutyl)-7-azaspiro[3.5]nonane-1,3-diol is O[C@@H]1C[C@H](O)C12CCN(CCCC(F)(F)F)CC2.
What is the InChIKey of (1R,3S)-7-(4,4,4-trifluorobutyl)-7-azaspiro[3.5]nonane-1,3-diol?
The InChIKey is RIKPYOSHPPDCJB-AOOOYVTPSA-N. The full InChI is InChI=1S/C12H20F3NO2/c13-12(14,15)2-1-5-16-6-3-11(4-7-16)9(17)8-10(11)18/h9-10,17-18H,1-8H2/t9-,10+.
What are the key properties of (1R,3S)-7-(4,4,4-trifluorobutyl)-7-azaspiro[3.5]nonane-1,3-diol?
(1R,3S)-7-(4,4,4-trifluorobutyl)-7-azaspiro[3.5]nonane-1,3-diol has a molecular weight of 267.29 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-7-(4,4,4-trifluorobutyl)-7-azaspiro[3.5]nonane-1,3-diol is sourced from PubChem (CID 72875743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).