1-(trifluoromethyl)cyclohex-2-ene-1,4-diol

C7H9F3O2 — CID 144996526

IUPAC1-(trifluoromethyl)cyclohex-2-ene-1,4-diol
SMILESOC1C=CC(O)(C(F)(F)F)CC1
InChIInChI=1S/C7H9F3O2/c8-7(9,10)6(12)3-1-5(11)2-4-6/h1,3,5,11-12H,2,4H2
InChIKeyBJODTTFQTDVGCL-UHFFFAOYSA-N
MW182.14 g/mol
LogP0.99
Rot. Bonds

About 1-(trifluoromethyl)cyclohex-2-ene-1,4-diol

1-(trifluoromethyl)cyclohex-2-ene-1,4-diol (PubChem CID 144996526) has the molecular formula C7H9F3O2 and a molecular weight of 182.14 g/mol. Its IUPAC name is 1-(trifluoromethyl)cyclohex-2-ene-1,4-diol.

Molecular Properties

Compound Name1-(trifluoromethyl)cyclohex-2-ene-1,4-diol
PubChem CID144996526
Molecular FormulaC7H9F3O2
Molecular Weight182.14 g/mol
Exact Mass182.06
IUPAC Name1-(trifluoromethyl)cyclohex-2-ene-1,4-diol
SMILESOC1C=CC(O)(C(F)(F)F)CC1
InChIInChI=1S/C7H9F3O2/c8-7(9,10)6(12)3-1-5(11)2-4-6/h1,3,5,11-12H,2,4H2
InChIKeyBJODTTFQTDVGCL-UHFFFAOYSA-N
XLogP0.99
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6,6-Difluoro-5-methylcyclohex-3-ene-1,2-diol
CID 130146321
1-(Trifluoromethyl)cyclohex-2-en-1-ol
CID 10877484
4-(Trifluoromethyl)cyclohex-2-en-1-ol
CID 138465226
1-(Fluoromethyl)cyclohex-4-ene-1,2,3-triol
CID 142463393
1-(Difluoromethyl)cyclohex-4-ene-1,2,3-triol
CID 142463394
6,6-Difluorocyclohex-2-en-1-ol;ethene
CID 145583411
4,4-Difluoro-6,6-dimethylcyclohex-2-en-1-ol
CID 158756278
2-Fluorocyclohex-2-ene-1,4-diol
CID 159338028
3,5-Bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-ol
CID 163794301
(1R,3R)-2,2-difluoro-3-(hydroxymethyl)cyclohex-4-ene-1,3-diol
CID 11389742
2,2-Difluoro-3-(hydroxymethyl)cyclohex-4-ene-1,3-diol
CID 72828507
(1S)-1-(trifluoromethyl)cyclohex-2-en-1-ol
CID 93956554

Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethyl)cyclohex-2-ene-1,4-diol?
The IUPAC name of 1-(trifluoromethyl)cyclohex-2-ene-1,4-diol (CID 144996526) is 1-(trifluoromethyl)cyclohex-2-ene-1,4-diol.
What is the SMILES notation for 1-(trifluoromethyl)cyclohex-2-ene-1,4-diol?
The canonical SMILES for 1-(trifluoromethyl)cyclohex-2-ene-1,4-diol is OC1C=CC(O)(C(F)(F)F)CC1.
What is the InChIKey of 1-(trifluoromethyl)cyclohex-2-ene-1,4-diol?
The InChIKey is BJODTTFQTDVGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O2/c8-7(9,10)6(12)3-1-5(11)2-4-6/h1,3,5,11-12H,2,4H2.
What are the key properties of 1-(trifluoromethyl)cyclohex-2-ene-1,4-diol?
1-(trifluoromethyl)cyclohex-2-ene-1,4-diol has a molecular weight of 182.14 g/mol, XLogP of 0.99, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethyl)cyclohex-2-ene-1,4-diol is sourced from PubChem (CID 144996526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).