1-[2-(trifluoromethyl)cyclohexyl]but-3-en-1-ol

C11H17F3O — CID 105081648

IUPAC1-[2-(trifluoromethyl)cyclohexyl]but-3-en-1-ol
SMILESC=CCC(O)C1CCCCC1C(F)(F)F
InChIInChI=1S/C11H17F3O/c1-2-5-10(15)8-6-3-4-7-9(8)11(12,13)14/h2,8-10,15H,1,3-7H2
InChIKeyZZAGFADDGQWENH-UHFFFAOYSA-N
MW222.25 g/mol
LogP3.29
Rot. Bonds3

About 1-[2-(trifluoromethyl)cyclohexyl]but-3-en-1-ol

1-[2-(trifluoromethyl)cyclohexyl]but-3-en-1-ol (PubChem CID 105081648) has the molecular formula C11H17F3O and a molecular weight of 222.25 g/mol. Its IUPAC name is 1-[2-(trifluoromethyl)cyclohexyl]but-3-en-1-ol.

Molecular Properties

Compound Name1-[2-(trifluoromethyl)cyclohexyl]but-3-en-1-ol
PubChem CID105081648
Molecular FormulaC11H17F3O
Molecular Weight222.25 g/mol
Exact Mass222.12
IUPAC Name1-[2-(trifluoromethyl)cyclohexyl]but-3-en-1-ol
SMILESC=CCC(O)C1CCCCC1C(F)(F)F
InChIInChI=1S/C11H17F3O/c1-2-5-10(15)8-6-3-4-7-9(8)11(12,13)14/h2,8-10,15H,1,3-7H2
InChIKeyZZAGFADDGQWENH-UHFFFAOYSA-N
XLogP3.29
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 53.29
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-[2-(trifluoromethyl)cyclohexyl]but-3-en-1-ol?
The IUPAC name of 1-[2-(trifluoromethyl)cyclohexyl]but-3-en-1-ol (CID 105081648) is 1-[2-(trifluoromethyl)cyclohexyl]but-3-en-1-ol.
What is the SMILES notation for 1-[2-(trifluoromethyl)cyclohexyl]but-3-en-1-ol?
The canonical SMILES for 1-[2-(trifluoromethyl)cyclohexyl]but-3-en-1-ol is C=CCC(O)C1CCCCC1C(F)(F)F.
What is the InChIKey of 1-[2-(trifluoromethyl)cyclohexyl]but-3-en-1-ol?
The InChIKey is ZZAGFADDGQWENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O/c1-2-5-10(15)8-6-3-4-7-9(8)11(12,13)14/h2,8-10,15H,1,3-7H2.
What are the key properties of 1-[2-(trifluoromethyl)cyclohexyl]but-3-en-1-ol?
1-[2-(trifluoromethyl)cyclohexyl]but-3-en-1-ol has a molecular weight of 222.25 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethyl)cyclohexyl]but-3-en-1-ol is sourced from PubChem (CID 105081648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).