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

C7H10F2O3 — CID 142463394

IUPAC1-(difluoromethyl)cyclohex-4-ene-1,2,3-triol
SMILESOC1C=CCC(O)(C(F)F)C1O
InChIInChI=1S/C7H10F2O3/c8-6(9)7(12)3-1-2-4(10)5(7)11/h1-2,4-6,10-12H,3H2
InChIKeyZQYOIIONXZWNNR-UHFFFAOYSA-N
MW180.15 g/mol
LogP-0.34
Rot. Bonds1

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

1-(difluoromethyl)cyclohex-4-ene-1,2,3-triol (PubChem CID 142463394) has the molecular formula C7H10F2O3 and a molecular weight of 180.15 g/mol. Its IUPAC name is 1-(difluoromethyl)cyclohex-4-ene-1,2,3-triol.

Molecular Properties

Compound Name1-(difluoromethyl)cyclohex-4-ene-1,2,3-triol
PubChem CID142463394
Molecular FormulaC7H10F2O3
Molecular Weight180.15 g/mol
Exact Mass180.06
IUPAC Name1-(difluoromethyl)cyclohex-4-ene-1,2,3-triol
SMILESOC1C=CCC(O)(C(F)F)C1O
InChIInChI=1S/C7H10F2O3/c8-6(9)7(12)3-1-2-4(10)5(7)11/h1-2,4-6,10-12H,3H2
InChIKeyZQYOIIONXZWNNR-UHFFFAOYSA-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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Related Compounds

(1~{r},2~{r},6~{r})-6-(Hydroxymethyl)cyclohex-3-Ene-1,2-Diol
CID 123132906
(1~{S},2~{R},3~{S},6~{S})-6-fluoranylcyclohex-4-ene-1,2,3-triol
CID 170984255
6,6-Difluoro-5-methylcyclohex-3-ene-1,2-diol
CID 130146321
1,3-Dimethylpyrogallol
CID 70116141
(1S,2S)-6,6-difluorocyclohex-3-ene-1,2-diol
CID 101364298
(1S,2R)-6,6-difluorocyclohex-3-ene-1,2-diol
CID 102030365
1-(Difluoromethyl)cyclohex-4-ene-1,2-diol
CID 89172023
4-(Trifluoromethyl)cyclohex-2-en-1-ol
CID 138465226
1-(Fluoromethyl)cyclohex-4-ene-1,2,3-triol
CID 142463393
1-(Trifluoromethyl)cyclohex-2-ene-1,4-diol
CID 144996526
(1S,2R,3R)-4-(difluoromethyl)cyclohex-4-ene-1,2,3-triol
CID 167103855
(1S,2S,3S,4R)-1-methylcyclohex-5-ene-1,2,3,4-tetrol
CID 11062674

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)cyclohex-4-ene-1,2,3-triol?
The IUPAC name of 1-(difluoromethyl)cyclohex-4-ene-1,2,3-triol (CID 142463394) is 1-(difluoromethyl)cyclohex-4-ene-1,2,3-triol.
What is the SMILES notation for 1-(difluoromethyl)cyclohex-4-ene-1,2,3-triol?
The canonical SMILES for 1-(difluoromethyl)cyclohex-4-ene-1,2,3-triol is OC1C=CCC(O)(C(F)F)C1O.
What is the InChIKey of 1-(difluoromethyl)cyclohex-4-ene-1,2,3-triol?
The InChIKey is ZQYOIIONXZWNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F2O3/c8-6(9)7(12)3-1-2-4(10)5(7)11/h1-2,4-6,10-12H,3H2.
What are the key properties of 1-(difluoromethyl)cyclohex-4-ene-1,2,3-triol?
1-(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 1-(difluoromethyl)cyclohex-4-ene-1,2,3-triol is sourced from PubChem (CID 142463394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).