2,2-difluoro-3-(hydroxymethyl)cyclohex-4-ene-1,3-diol

C7H10F2O3 — CID 72828507

IUPAC2,2-difluoro-3-(hydroxymethyl)cyclohex-4-ene-1,3-diol
SMILESOCC1(O)C=CCC(O)C1(F)F
InChIInChI=1S/C7H10F2O3/c8-7(9)5(11)2-1-3-6(7,12)4-10/h1,3,5,10-12H,2,4H2
InChIKeyCVNILJOGSYLNGK-UHFFFAOYSA-N
MW180.15 g/mol
LogP-0.33
Rot. Bonds1

About 2,2-difluoro-3-(hydroxymethyl)cyclohex-4-ene-1,3-diol

2,2-difluoro-3-(hydroxymethyl)cyclohex-4-ene-1,3-diol (PubChem CID 72828507) has the molecular formula C7H10F2O3 and a molecular weight of 180.15 g/mol. Its IUPAC name is 2,2-difluoro-3-(hydroxymethyl)cyclohex-4-ene-1,3-diol.

Molecular Properties

Compound Name2,2-difluoro-3-(hydroxymethyl)cyclohex-4-ene-1,3-diol
PubChem CID72828507
Molecular FormulaC7H10F2O3
Molecular Weight180.15 g/mol
Exact Mass180.06
IUPAC Name2,2-difluoro-3-(hydroxymethyl)cyclohex-4-ene-1,3-diol
SMILESOCC1(O)C=CCC(O)C1(F)F
InChIInChI=1S/C7H10F2O3/c8-7(9)5(11)2-1-3-6(7,12)4-10/h1,3,5,10-12H,2,4H2
InChIKeyCVNILJOGSYLNGK-UHFFFAOYSA-N
XLogP-0.33
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 ≤ 5-0.33
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
(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
1-(Fluoromethyl)cyclohex-4-ene-1,2,3-triol
CID 142463393
1-(Difluoromethyl)cyclohex-4-ene-1,2,3-triol
CID 142463394
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
2-Methyl-2-hydroxy-dihydroresorcinol
CID 129809112

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-(hydroxymethyl)cyclohex-4-ene-1,3-diol?
The IUPAC name of 2,2-difluoro-3-(hydroxymethyl)cyclohex-4-ene-1,3-diol (CID 72828507) is 2,2-difluoro-3-(hydroxymethyl)cyclohex-4-ene-1,3-diol.
What is the SMILES notation for 2,2-difluoro-3-(hydroxymethyl)cyclohex-4-ene-1,3-diol?
The canonical SMILES for 2,2-difluoro-3-(hydroxymethyl)cyclohex-4-ene-1,3-diol is OCC1(O)C=CCC(O)C1(F)F.
What is the InChIKey of 2,2-difluoro-3-(hydroxymethyl)cyclohex-4-ene-1,3-diol?
The InChIKey is CVNILJOGSYLNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F2O3/c8-7(9)5(11)2-1-3-6(7,12)4-10/h1,3,5,10-12H,2,4H2.
What are the key properties of 2,2-difluoro-3-(hydroxymethyl)cyclohex-4-ene-1,3-diol?
2,2-difluoro-3-(hydroxymethyl)cyclohex-4-ene-1,3-diol has a molecular weight of 180.15 g/mol, XLogP of -0.33, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-(hydroxymethyl)cyclohex-4-ene-1,3-diol is sourced from PubChem (CID 72828507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).