(1R,2S)-3,3-difluoro-2-(hydroxymethyl)-1-methylcyclohex-4-ene-1,2-diol

C8H12F2O3 — CID 101341740

IUPAC(1R,2S)-3,3-difluoro-2-(hydroxymethyl)-1-methylcyclohex-4-ene-1,2-diol
SMILESC[C@@]1(O)CC=CC(F)(F)[C@]1(O)CO
InChIInChI=1S/C8H12F2O3/c1-6(12)3-2-4-8(9,10)7(6,13)5-11/h2,4,11-13H,3,5H2,1H3/t6-,7+/m1/s1
InChIKeyQCHHOVAHXOCWSB-RQJHMYQMSA-N
MW194.18 g/mol
LogP0.06
Rot. Bonds1

About (1R,2S)-3,3-difluoro-2-(hydroxymethyl)-1-methylcyclohex-4-ene-1,2-diol

(1R,2S)-3,3-difluoro-2-(hydroxymethyl)-1-methylcyclohex-4-ene-1,2-diol (PubChem CID 101341740) has the molecular formula C8H12F2O3 and a molecular weight of 194.18 g/mol. Its IUPAC name is (1R,2S)-3,3-difluoro-2-(hydroxymethyl)-1-methylcyclohex-4-ene-1,2-diol.

Molecular Properties

Compound Name(1R,2S)-3,3-difluoro-2-(hydroxymethyl)-1-methylcyclohex-4-ene-1,2-diol
PubChem CID101341740
Molecular FormulaC8H12F2O3
Molecular Weight194.18 g/mol
Exact Mass194.08
IUPAC Name(1R,2S)-3,3-difluoro-2-(hydroxymethyl)-1-methylcyclohex-4-ene-1,2-diol
SMILESC[C@@]1(O)CC=CC(F)(F)[C@]1(O)CO
InChIInChI=1S/C8H12F2O3/c1-6(12)3-2-4-8(9,10)7(6,13)5-11/h2,4,11-13H,3,5H2,1H3/t6-,7+/m1/s1
InChIKeyQCHHOVAHXOCWSB-RQJHMYQMSA-N
XLogP0.06
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.18
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S)-3,3-difluoro-2-(hydroxymethyl)-1-methylcyclohex-4-ene-1,2-diol 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 (1R,2S)-3,3-difluoro-2-(hydroxymethyl)-1-methylcyclohex-4-ene-1,2-diol?
The IUPAC name of (1R,2S)-3,3-difluoro-2-(hydroxymethyl)-1-methylcyclohex-4-ene-1,2-diol (CID 101341740) is (1R,2S)-3,3-difluoro-2-(hydroxymethyl)-1-methylcyclohex-4-ene-1,2-diol.
What is the SMILES notation for (1R,2S)-3,3-difluoro-2-(hydroxymethyl)-1-methylcyclohex-4-ene-1,2-diol?
The canonical SMILES for (1R,2S)-3,3-difluoro-2-(hydroxymethyl)-1-methylcyclohex-4-ene-1,2-diol is C[C@@]1(O)CC=CC(F)(F)[C@]1(O)CO.
What is the InChIKey of (1R,2S)-3,3-difluoro-2-(hydroxymethyl)-1-methylcyclohex-4-ene-1,2-diol?
The InChIKey is QCHHOVAHXOCWSB-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H12F2O3/c1-6(12)3-2-4-8(9,10)7(6,13)5-11/h2,4,11-13H,3,5H2,1H3/t6-,7+/m1/s1.
What are the key properties of (1R,2S)-3,3-difluoro-2-(hydroxymethyl)-1-methylcyclohex-4-ene-1,2-diol?
(1R,2S)-3,3-difluoro-2-(hydroxymethyl)-1-methylcyclohex-4-ene-1,2-diol has a molecular weight of 194.18 g/mol, XLogP of 0.06, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-3,3-difluoro-2-(hydroxymethyl)-1-methylcyclohex-4-ene-1,2-diol is sourced from PubChem (CID 101341740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).