1-(4,4-dimethylcyclobuten-1-yl)-2,2,2-trifluoroethanol

C8H11F3O — CID 46844924

IUPAC1-(4,4-dimethylcyclobuten-1-yl)-2,2,2-trifluoroethanol
SMILESCC1(C)CC=C1C(O)C(F)(F)F
InChIInChI=1S/C8H11F3O/c1-7(2)4-3-5(7)6(12)8(9,10)11/h3,6,12H,4H2,1-2H3
InChIKeyZMQZEAUKXLUHGV-UHFFFAOYSA-N
MW180.17 g/mol
LogP2.27
Rot. Bonds1

About 1-(4,4-dimethylcyclobuten-1-yl)-2,2,2-trifluoroethanol

1-(4,4-dimethylcyclobuten-1-yl)-2,2,2-trifluoroethanol (PubChem CID 46844924) has the molecular formula C8H11F3O and a molecular weight of 180.17 g/mol. Its IUPAC name is 1-(4,4-dimethylcyclobuten-1-yl)-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-(4,4-dimethylcyclobuten-1-yl)-2,2,2-trifluoroethanol
PubChem CID46844924
Molecular FormulaC8H11F3O
Molecular Weight180.17 g/mol
Exact Mass180.08
IUPAC Name1-(4,4-dimethylcyclobuten-1-yl)-2,2,2-trifluoroethanol
SMILESCC1(C)CC=C1C(O)C(F)(F)F
InChIInChI=1S/C8H11F3O/c1-7(2)4-3-5(7)6(12)8(9,10)11/h3,6,12H,4H2,1-2H3
InChIKeyZMQZEAUKXLUHGV-UHFFFAOYSA-N
XLogP2.27
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 1-(4,4-dimethylcyclobuten-1-yl)-2,2,2-trifluoroethanol?
The IUPAC name of 1-(4,4-dimethylcyclobuten-1-yl)-2,2,2-trifluoroethanol (CID 46844924) is 1-(4,4-dimethylcyclobuten-1-yl)-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-(4,4-dimethylcyclobuten-1-yl)-2,2,2-trifluoroethanol?
The canonical SMILES for 1-(4,4-dimethylcyclobuten-1-yl)-2,2,2-trifluoroethanol is CC1(C)CC=C1C(O)C(F)(F)F.
What is the InChIKey of 1-(4,4-dimethylcyclobuten-1-yl)-2,2,2-trifluoroethanol?
The InChIKey is ZMQZEAUKXLUHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O/c1-7(2)4-3-5(7)6(12)8(9,10)11/h3,6,12H,4H2,1-2H3.
What are the key properties of 1-(4,4-dimethylcyclobuten-1-yl)-2,2,2-trifluoroethanol?
1-(4,4-dimethylcyclobuten-1-yl)-2,2,2-trifluoroethanol has a molecular weight of 180.17 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylcyclobuten-1-yl)-2,2,2-trifluoroethanol is sourced from PubChem (CID 46844924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).