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

C9H13F3O2 — CID 158451388

IUPAC6-ethyl-2-(trifluoromethyl)cyclohex-2-ene-1,4-diol
SMILESCCC1CC(O)C=C(C(F)(F)F)C1O
InChIInChI=1S/C9H13F3O2/c1-2-5-3-6(13)4-7(8(5)14)9(10,11)12/h4-6,8,13-14H,2-3H2,1H3
InChIKeyHEAMVRYRTDFQOM-UHFFFAOYSA-N
MW210.19 g/mol
LogP1.63
Rot. Bonds1

About 6-ethyl-2-(trifluoromethyl)cyclohex-2-ene-1,4-diol

6-ethyl-2-(trifluoromethyl)cyclohex-2-ene-1,4-diol (PubChem CID 158451388) has the molecular formula C9H13F3O2 and a molecular weight of 210.19 g/mol. Its IUPAC name is 6-ethyl-2-(trifluoromethyl)cyclohex-2-ene-1,4-diol.

Molecular Properties

Compound Name6-ethyl-2-(trifluoromethyl)cyclohex-2-ene-1,4-diol
PubChem CID158451388
Molecular FormulaC9H13F3O2
Molecular Weight210.19 g/mol
Exact Mass210.09
IUPAC Name6-ethyl-2-(trifluoromethyl)cyclohex-2-ene-1,4-diol
SMILESCCC1CC(O)C=C(C(F)(F)F)C1O
InChIInChI=1S/C9H13F3O2/c1-2-5-3-6(13)4-7(8(5)14)9(10,11)12/h4-6,8,13-14H,2-3H2,1H3
InChIKeyHEAMVRYRTDFQOM-UHFFFAOYSA-N
XLogP1.63
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 6-ethyl-2-(trifluoromethyl)cyclohex-2-ene-1,4-diol?
The IUPAC name of 6-ethyl-2-(trifluoromethyl)cyclohex-2-ene-1,4-diol (CID 158451388) is 6-ethyl-2-(trifluoromethyl)cyclohex-2-ene-1,4-diol.
What is the SMILES notation for 6-ethyl-2-(trifluoromethyl)cyclohex-2-ene-1,4-diol?
The canonical SMILES for 6-ethyl-2-(trifluoromethyl)cyclohex-2-ene-1,4-diol is CCC1CC(O)C=C(C(F)(F)F)C1O.
What is the InChIKey of 6-ethyl-2-(trifluoromethyl)cyclohex-2-ene-1,4-diol?
The InChIKey is HEAMVRYRTDFQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O2/c1-2-5-3-6(13)4-7(8(5)14)9(10,11)12/h4-6,8,13-14H,2-3H2,1H3.
What are the key properties of 6-ethyl-2-(trifluoromethyl)cyclohex-2-ene-1,4-diol?
6-ethyl-2-(trifluoromethyl)cyclohex-2-ene-1,4-diol has a molecular weight of 210.19 g/mol, XLogP of 1.63, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-(trifluoromethyl)cyclohex-2-ene-1,4-diol is sourced from PubChem (CID 158451388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).