(1,3,3-trifluoro-4-hydroxybutan-2-yl) cyclohex-3-ene-1-carboxylate

C11H15F3O3 — CID 70995352

IUPAC(1,3,3-trifluoro-4-hydroxybutan-2-yl) cyclohex-3-ene-1-carboxylate
SMILESO=C(OC(CF)C(F)(F)CO)C1CC=CCC1
InChIInChI=1S/C11H15F3O3/c12-6-9(11(13,14)7-15)17-10(16)8-4-2-1-3-5-8/h1-2,8-9,15H,3-7H2
InChIKeyAGVBIHQEJJOGJU-UHFFFAOYSA-N
MW252.23 g/mol
LogP1.85
Rot. Bonds5

About (1,3,3-trifluoro-4-hydroxybutan-2-yl) cyclohex-3-ene-1-carboxylate

(1,3,3-trifluoro-4-hydroxybutan-2-yl) cyclohex-3-ene-1-carboxylate (PubChem CID 70995352) has the molecular formula C11H15F3O3 and a molecular weight of 252.23 g/mol. Its IUPAC name is (1,3,3-trifluoro-4-hydroxybutan-2-yl) cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1,3,3-trifluoro-4-hydroxybutan-2-yl) cyclohex-3-ene-1-carboxylate
PubChem CID70995352
Molecular FormulaC11H15F3O3
Molecular Weight252.23 g/mol
Exact Mass252.10
IUPAC Name(1,3,3-trifluoro-4-hydroxybutan-2-yl) cyclohex-3-ene-1-carboxylate
SMILESO=C(OC(CF)C(F)(F)CO)C1CC=CCC1
InChIInChI=1S/C11H15F3O3/c12-6-9(11(13,14)7-15)17-10(16)8-4-2-1-3-5-8/h1-2,8-9,15H,3-7H2
InChIKeyAGVBIHQEJJOGJU-UHFFFAOYSA-N
XLogP1.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (1,3,3-trifluoro-4-hydroxybutan-2-yl) cyclohex-3-ene-1-carboxylate?
The IUPAC name of (1,3,3-trifluoro-4-hydroxybutan-2-yl) cyclohex-3-ene-1-carboxylate (CID 70995352) is (1,3,3-trifluoro-4-hydroxybutan-2-yl) cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1,3,3-trifluoro-4-hydroxybutan-2-yl) cyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1,3,3-trifluoro-4-hydroxybutan-2-yl) cyclohex-3-ene-1-carboxylate is O=C(OC(CF)C(F)(F)CO)C1CC=CCC1.
What is the InChIKey of (1,3,3-trifluoro-4-hydroxybutan-2-yl) cyclohex-3-ene-1-carboxylate?
The InChIKey is AGVBIHQEJJOGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3O3/c12-6-9(11(13,14)7-15)17-10(16)8-4-2-1-3-5-8/h1-2,8-9,15H,3-7H2.
What are the key properties of (1,3,3-trifluoro-4-hydroxybutan-2-yl) cyclohex-3-ene-1-carboxylate?
(1,3,3-trifluoro-4-hydroxybutan-2-yl) cyclohex-3-ene-1-carboxylate has a molecular weight of 252.23 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3,3-trifluoro-4-hydroxybutan-2-yl) cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 70995352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).