(1S,2S,5S)-4,6,6-trimethyl-2-(trifluoromethyl)bicyclo[3.1.1]hept-3-en-2-ol

C11H15F3O — CID 155758833

IUPAC(1S,2S,5S)-4,6,6-trimethyl-2-(trifluoromethyl)bicyclo[3.1.1]hept-3-en-2-ol
SMILESCC1=C[C@@](O)(C(F)(F)F)[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C11H15F3O/c1-6-5-10(15,11(12,13)14)8-4-7(6)9(8,2)3/h5,7-8,15H,4H2,1-3H3/t7-,8-,10-/m0/s1
InChIKeyARPPLCZDBQGXEJ-NRPADANISA-N
MW220.23 g/mol
LogP2.90
Rot. Bonds

About (1S,2S,5S)-4,6,6-trimethyl-2-(trifluoromethyl)bicyclo[3.1.1]hept-3-en-2-ol

(1S,2S,5S)-4,6,6-trimethyl-2-(trifluoromethyl)bicyclo[3.1.1]hept-3-en-2-ol (PubChem CID 155758833) has the molecular formula C11H15F3O and a molecular weight of 220.23 g/mol. Its IUPAC name is (1S,2S,5S)-4,6,6-trimethyl-2-(trifluoromethyl)bicyclo[3.1.1]hept-3-en-2-ol.

Molecular Properties

Compound Name(1S,2S,5S)-4,6,6-trimethyl-2-(trifluoromethyl)bicyclo[3.1.1]hept-3-en-2-ol
PubChem CID155758833
Molecular FormulaC11H15F3O
Molecular Weight220.23 g/mol
Exact Mass220.11
IUPAC Name(1S,2S,5S)-4,6,6-trimethyl-2-(trifluoromethyl)bicyclo[3.1.1]hept-3-en-2-ol
SMILESCC1=C[C@@](O)(C(F)(F)F)[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C11H15F3O/c1-6-5-10(15,11(12,13)14)8-4-7(6)9(8,2)3/h5,7-8,15H,4H2,1-3H3/t7-,8-,10-/m0/s1
InChIKeyARPPLCZDBQGXEJ-NRPADANISA-N
XLogP2.90
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 52.90
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 (1S,2S,5S)-4,6,6-trimethyl-2-(trifluoromethyl)bicyclo[3.1.1]hept-3-en-2-ol?
The IUPAC name of (1S,2S,5S)-4,6,6-trimethyl-2-(trifluoromethyl)bicyclo[3.1.1]hept-3-en-2-ol (CID 155758833) is (1S,2S,5S)-4,6,6-trimethyl-2-(trifluoromethyl)bicyclo[3.1.1]hept-3-en-2-ol.
What is the SMILES notation for (1S,2S,5S)-4,6,6-trimethyl-2-(trifluoromethyl)bicyclo[3.1.1]hept-3-en-2-ol?
The canonical SMILES for (1S,2S,5S)-4,6,6-trimethyl-2-(trifluoromethyl)bicyclo[3.1.1]hept-3-en-2-ol is CC1=C[C@@](O)(C(F)(F)F)[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of (1S,2S,5S)-4,6,6-trimethyl-2-(trifluoromethyl)bicyclo[3.1.1]hept-3-en-2-ol?
The InChIKey is ARPPLCZDBQGXEJ-NRPADANISA-N. The full InChI is InChI=1S/C11H15F3O/c1-6-5-10(15,11(12,13)14)8-4-7(6)9(8,2)3/h5,7-8,15H,4H2,1-3H3/t7-,8-,10-/m0/s1.
What are the key properties of (1S,2S,5S)-4,6,6-trimethyl-2-(trifluoromethyl)bicyclo[3.1.1]hept-3-en-2-ol?
(1S,2S,5S)-4,6,6-trimethyl-2-(trifluoromethyl)bicyclo[3.1.1]hept-3-en-2-ol has a molecular weight of 220.23 g/mol, XLogP of 2.90, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S)-4,6,6-trimethyl-2-(trifluoromethyl)bicyclo[3.1.1]hept-3-en-2-ol is sourced from PubChem (CID 155758833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).