7,7-dimethyl-1-[[4-(trifluoromethyl)phenyl]seleninylmethyl]bicyclo[2.2.1]heptan-2-ol

C17H21F3O2Se — CID 139266186

IUPAC7,7-dimethyl-1-[[4-(trifluoromethyl)phenyl]seleninylmethyl]bicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)C2CCC1(C[Se](=O)c1ccc(C(F)(F)F)cc1)C(O)C2
InChIInChI=1S/C17H21F3O2Se/c1-15(2)12-7-8-16(15,14(21)9-12)10-23(22)13-5-3-11(4-6-13)17(18,19)20/h3-6,12,14,21H,7-10H2,1-2H3
InChIKeyHTFZWKSJVPFYAY-UHFFFAOYSA-N
MW393.31 g/mol
LogP3.52
Rot. Bonds3

About 7,7-dimethyl-1-[[4-(trifluoromethyl)phenyl]seleninylmethyl]bicyclo[2.2.1]heptan-2-ol

7,7-dimethyl-1-[[4-(trifluoromethyl)phenyl]seleninylmethyl]bicyclo[2.2.1]heptan-2-ol (PubChem CID 139266186) has the molecular formula C17H21F3O2Se and a molecular weight of 393.31 g/mol. Its IUPAC name is 7,7-dimethyl-1-[[4-(trifluoromethyl)phenyl]seleninylmethyl]bicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name7,7-dimethyl-1-[[4-(trifluoromethyl)phenyl]seleninylmethyl]bicyclo[2.2.1]heptan-2-ol
PubChem CID139266186
Molecular FormulaC17H21F3O2Se
Molecular Weight393.31 g/mol
Exact Mass394.07
IUPAC Name7,7-dimethyl-1-[[4-(trifluoromethyl)phenyl]seleninylmethyl]bicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)C2CCC1(C[Se](=O)c1ccc(C(F)(F)F)cc1)C(O)C2
InChIInChI=1S/C17H21F3O2Se/c1-15(2)12-7-8-16(15,14(21)9-12)10-23(22)13-5-3-11(4-6-13)17(18,19)20/h3-6,12,14,21H,7-10H2,1-2H3
InChIKeyHTFZWKSJVPFYAY-UHFFFAOYSA-N
XLogP3.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-1-[[4-(trifluoromethyl)phenyl]seleninylmethyl]bicyclo[2.2.1]heptan-2-ol?
The IUPAC name of 7,7-dimethyl-1-[[4-(trifluoromethyl)phenyl]seleninylmethyl]bicyclo[2.2.1]heptan-2-ol (CID 139266186) is 7,7-dimethyl-1-[[4-(trifluoromethyl)phenyl]seleninylmethyl]bicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for 7,7-dimethyl-1-[[4-(trifluoromethyl)phenyl]seleninylmethyl]bicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for 7,7-dimethyl-1-[[4-(trifluoromethyl)phenyl]seleninylmethyl]bicyclo[2.2.1]heptan-2-ol is CC1(C)C2CCC1(C[Se](=O)c1ccc(C(F)(F)F)cc1)C(O)C2.
What is the InChIKey of 7,7-dimethyl-1-[[4-(trifluoromethyl)phenyl]seleninylmethyl]bicyclo[2.2.1]heptan-2-ol?
The InChIKey is HTFZWKSJVPFYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3O2Se/c1-15(2)12-7-8-16(15,14(21)9-12)10-23(22)13-5-3-11(4-6-13)17(18,19)20/h3-6,12,14,21H,7-10H2,1-2H3.
What are the key properties of 7,7-dimethyl-1-[[4-(trifluoromethyl)phenyl]seleninylmethyl]bicyclo[2.2.1]heptan-2-ol?
7,7-dimethyl-1-[[4-(trifluoromethyl)phenyl]seleninylmethyl]bicyclo[2.2.1]heptan-2-ol has a molecular weight of 393.31 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-1-[[4-(trifluoromethyl)phenyl]seleninylmethyl]bicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 139266186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).