(1S,2R,3R)-4-(difluoromethyl)cyclohex-4-ene-1,2,3-triol

C7H10F2O3 — CID 167103855

IUPAC(1S,2R,3R)-4-(difluoromethyl)cyclohex-4-ene-1,2,3-triol
SMILESO[C@H]1[C@H](O)C(C(F)F)=CC[C@@H]1O
InChIInChI=1S/C7H10F2O3/c8-7(9)3-1-2-4(10)6(12)5(3)11/h1,4-7,10-12H,2H2/t4-,5+,6+/m0/s1
InChIKeySIAULFVSKAYKAU-KVQBGUIXSA-N
MW180.15 g/mol
LogP-0.34
Rot. Bonds1

About (1S,2R,3R)-4-(difluoromethyl)cyclohex-4-ene-1,2,3-triol

(1S,2R,3R)-4-(difluoromethyl)cyclohex-4-ene-1,2,3-triol (PubChem CID 167103855) has the molecular formula C7H10F2O3 and a molecular weight of 180.15 g/mol. Its IUPAC name is (1S,2R,3R)-4-(difluoromethyl)cyclohex-4-ene-1,2,3-triol.

Molecular Properties

Compound Name(1S,2R,3R)-4-(difluoromethyl)cyclohex-4-ene-1,2,3-triol
PubChem CID167103855
Molecular FormulaC7H10F2O3
Molecular Weight180.15 g/mol
Exact Mass180.06
IUPAC Name(1S,2R,3R)-4-(difluoromethyl)cyclohex-4-ene-1,2,3-triol
SMILESO[C@H]1[C@H](O)C(C(F)F)=CC[C@@H]1O
InChIInChI=1S/C7H10F2O3/c8-7(9)3-1-2-4(10)6(12)5(3)11/h1,4-7,10-12H,2H2/t4-,5+,6+/m0/s1
InChIKeySIAULFVSKAYKAU-KVQBGUIXSA-N
XLogP-0.34
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.15
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-4-(difluoromethyl)cyclohex-4-ene-1,2,3-triol?
The IUPAC name of (1S,2R,3R)-4-(difluoromethyl)cyclohex-4-ene-1,2,3-triol (CID 167103855) is (1S,2R,3R)-4-(difluoromethyl)cyclohex-4-ene-1,2,3-triol.
What is the SMILES notation for (1S,2R,3R)-4-(difluoromethyl)cyclohex-4-ene-1,2,3-triol?
The canonical SMILES for (1S,2R,3R)-4-(difluoromethyl)cyclohex-4-ene-1,2,3-triol is O[C@H]1[C@H](O)C(C(F)F)=CC[C@@H]1O.
What is the InChIKey of (1S,2R,3R)-4-(difluoromethyl)cyclohex-4-ene-1,2,3-triol?
The InChIKey is SIAULFVSKAYKAU-KVQBGUIXSA-N. The full InChI is InChI=1S/C7H10F2O3/c8-7(9)3-1-2-4(10)6(12)5(3)11/h1,4-7,10-12H,2H2/t4-,5+,6+/m0/s1.
What are the key properties of (1S,2R,3R)-4-(difluoromethyl)cyclohex-4-ene-1,2,3-triol?
(1S,2R,3R)-4-(difluoromethyl)cyclohex-4-ene-1,2,3-triol has a molecular weight of 180.15 g/mol, XLogP of -0.34, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-4-(difluoromethyl)cyclohex-4-ene-1,2,3-triol is sourced from PubChem (CID 167103855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).