2-(3-ethenyl-1-adamantyl)-1,1,1-trifluoropropan-2-ol

C15H21F3O — CID 22320026

IUPAC2-(3-ethenyl-1-adamantyl)-1,1,1-trifluoropropan-2-ol
SMILESC=CC12CC3CC(C1)CC(C(C)(O)C(F)(F)F)(C3)C2
InChIInChI=1S/C15H21F3O/c1-3-13-5-10-4-11(6-13)8-14(7-10,9-13)12(2,19)15(16,17)18/h3,10-11,19H,1,4-9H2,2H3
InChIKeyDCRAMOKIUIQSSK-UHFFFAOYSA-N
MW274.33 g/mol
LogP4.07
Rot. Bonds2

About 2-(3-ethenyl-1-adamantyl)-1,1,1-trifluoropropan-2-ol

2-(3-ethenyl-1-adamantyl)-1,1,1-trifluoropropan-2-ol (PubChem CID 22320026) has the molecular formula C15H21F3O and a molecular weight of 274.33 g/mol. Its IUPAC name is 2-(3-ethenyl-1-adamantyl)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-(3-ethenyl-1-adamantyl)-1,1,1-trifluoropropan-2-ol
PubChem CID22320026
Molecular FormulaC15H21F3O
Molecular Weight274.33 g/mol
Exact Mass274.15
IUPAC Name2-(3-ethenyl-1-adamantyl)-1,1,1-trifluoropropan-2-ol
SMILESC=CC12CC3CC(C1)CC(C(C)(O)C(F)(F)F)(C3)C2
InChIInChI=1S/C15H21F3O/c1-3-13-5-10-4-11(6-13)8-14(7-10,9-13)12(2,19)15(16,17)18/h3,10-11,19H,1,4-9H2,2H3
InChIKeyDCRAMOKIUIQSSK-UHFFFAOYSA-N
XLogP4.07
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 54.07
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 2-(3-ethenyl-1-adamantyl)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-(3-ethenyl-1-adamantyl)-1,1,1-trifluoropropan-2-ol (CID 22320026) is 2-(3-ethenyl-1-adamantyl)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 2-(3-ethenyl-1-adamantyl)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-(3-ethenyl-1-adamantyl)-1,1,1-trifluoropropan-2-ol is C=CC12CC3CC(C1)CC(C(C)(O)C(F)(F)F)(C3)C2.
What is the InChIKey of 2-(3-ethenyl-1-adamantyl)-1,1,1-trifluoropropan-2-ol?
The InChIKey is DCRAMOKIUIQSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3O/c1-3-13-5-10-4-11(6-13)8-14(7-10,9-13)12(2,19)15(16,17)18/h3,10-11,19H,1,4-9H2,2H3.
What are the key properties of 2-(3-ethenyl-1-adamantyl)-1,1,1-trifluoropropan-2-ol?
2-(3-ethenyl-1-adamantyl)-1,1,1-trifluoropropan-2-ol has a molecular weight of 274.33 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethenyl-1-adamantyl)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 22320026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).