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

C7H11FO3 — CID 142463393

IUPAC1-(fluoromethyl)cyclohex-4-ene-1,2,3-triol
SMILESOC1C=CCC(O)(CF)C1O
InChIInChI=1S/C7H11FO3/c8-4-7(11)3-1-2-5(9)6(7)10/h1-2,5-6,9-11H,3-4H2
InChIKeyYFUJXKKONCIBQW-UHFFFAOYSA-N
MW162.16 g/mol
LogP-0.63
Rot. Bonds1

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

1-(fluoromethyl)cyclohex-4-ene-1,2,3-triol (PubChem CID 142463393) has the molecular formula C7H11FO3 and a molecular weight of 162.16 g/mol. Its IUPAC name is 1-(fluoromethyl)cyclohex-4-ene-1,2,3-triol.

Molecular Properties

Compound Name1-(fluoromethyl)cyclohex-4-ene-1,2,3-triol
PubChem CID142463393
Molecular FormulaC7H11FO3
Molecular Weight162.16 g/mol
Exact Mass162.07
IUPAC Name1-(fluoromethyl)cyclohex-4-ene-1,2,3-triol
SMILESOC1C=CCC(O)(CF)C1O
InChIInChI=1S/C7H11FO3/c8-4-7(11)3-1-2-5(9)6(7)10/h1-2,5-6,9-11H,3-4H2
InChIKeyYFUJXKKONCIBQW-UHFFFAOYSA-N
XLogP-0.63
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.16
LogP ≤ 5-0.63
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
2-Propyl-catechol
CID 68475566
1,3-Dimethylpyrogallol
CID 70116141
(1S,2S)-3-fluorocyclohex-3-ene-1,2-diol
CID 102276935
1-(Difluoromethyl)cyclohex-4-ene-1,2-diol
CID 89172023
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-(fluoromethyl)cyclohex-4-ene-1,2,3-triol
CID 146398618
(1S,2R,3S)-4-(fluoromethyl)cyclohex-4-ene-1,2,3-triol
CID 146398622
(2~{S},3~{S},4~{R})-cyclohex-5-ene-1,2,3,4-tetrol
CID 170984254

Frequently Asked Questions

What is the IUPAC name of 1-(fluoromethyl)cyclohex-4-ene-1,2,3-triol?
The IUPAC name of 1-(fluoromethyl)cyclohex-4-ene-1,2,3-triol (CID 142463393) is 1-(fluoromethyl)cyclohex-4-ene-1,2,3-triol.
What is the SMILES notation for 1-(fluoromethyl)cyclohex-4-ene-1,2,3-triol?
The canonical SMILES for 1-(fluoromethyl)cyclohex-4-ene-1,2,3-triol is OC1C=CCC(O)(CF)C1O.
What is the InChIKey of 1-(fluoromethyl)cyclohex-4-ene-1,2,3-triol?
The InChIKey is YFUJXKKONCIBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FO3/c8-4-7(11)3-1-2-5(9)6(7)10/h1-2,5-6,9-11H,3-4H2.
What are the key properties of 1-(fluoromethyl)cyclohex-4-ene-1,2,3-triol?
1-(fluoromethyl)cyclohex-4-ene-1,2,3-triol has a molecular weight of 162.16 g/mol, XLogP of -0.63, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(fluoromethyl)cyclohex-4-ene-1,2,3-triol is sourced from PubChem (CID 142463393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).