(1S)-1-[1-[1-(difluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]triazol-4-yl]ethanol

C10H13F2N3O2 — CID 177199742

IUPAC(1S)-1-[1-[1-(difluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]triazol-4-yl]ethanol
SMILESC[C@H](O)c1cn(C23COC(C(F)F)(C2)C3)nn1
InChIInChI=1S/C10H13F2N3O2/c1-6(16)7-2-15(14-13-7)9-3-10(4-9,8(11)12)17-5-9/h2,6,8,16H,3-5H2,1H3/t6-,9?,10?/m0/s1
InChIKeyWVRMHIHTJCFLFG-OUBRSPPYSA-N
MW245.23 g/mol
LogP0.85
Rot. Bonds3

About (1S)-1-[1-[1-(difluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]triazol-4-yl]ethanol

(1S)-1-[1-[1-(difluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]triazol-4-yl]ethanol (PubChem CID 177199742) has the molecular formula C10H13F2N3O2 and a molecular weight of 245.23 g/mol. Its IUPAC name is (1S)-1-[1-[1-(difluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]triazol-4-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[1-[1-(difluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]triazol-4-yl]ethanol
PubChem CID177199742
Molecular FormulaC10H13F2N3O2
Molecular Weight245.23 g/mol
Exact Mass245.10
IUPAC Name(1S)-1-[1-[1-(difluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]triazol-4-yl]ethanol
SMILESC[C@H](O)c1cn(C23COC(C(F)F)(C2)C3)nn1
InChIInChI=1S/C10H13F2N3O2/c1-6(16)7-2-15(14-13-7)9-3-10(4-9,8(11)12)17-5-9/h2,6,8,16H,3-5H2,1H3/t6-,9?,10?/m0/s1
InChIKeyWVRMHIHTJCFLFG-OUBRSPPYSA-N
XLogP0.85
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S)-1-[1-[1-(difluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]triazol-4-yl]ethanol 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 (1S)-1-[1-[1-(difluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]triazol-4-yl]ethanol?
The IUPAC name of (1S)-1-[1-[1-(difluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]triazol-4-yl]ethanol (CID 177199742) is (1S)-1-[1-[1-(difluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]triazol-4-yl]ethanol.
What is the SMILES notation for (1S)-1-[1-[1-(difluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]triazol-4-yl]ethanol?
The canonical SMILES for (1S)-1-[1-[1-(difluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]triazol-4-yl]ethanol is C[C@H](O)c1cn(C23COC(C(F)F)(C2)C3)nn1.
What is the InChIKey of (1S)-1-[1-[1-(difluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]triazol-4-yl]ethanol?
The InChIKey is WVRMHIHTJCFLFG-OUBRSPPYSA-N. The full InChI is InChI=1S/C10H13F2N3O2/c1-6(16)7-2-15(14-13-7)9-3-10(4-9,8(11)12)17-5-9/h2,6,8,16H,3-5H2,1H3/t6-,9?,10?/m0/s1.
What are the key properties of (1S)-1-[1-[1-(difluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]triazol-4-yl]ethanol?
(1S)-1-[1-[1-(difluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]triazol-4-yl]ethanol has a molecular weight of 245.23 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[1-[1-(difluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]triazol-4-yl]ethanol is sourced from PubChem (CID 177199742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).