1,3,5-trifluoroadamantane;(3,5,7-trifluoro-1-adamantyl)methanol;tungsten

C21H27F6OW- — CID 158474486

IUPAC1,3,5-trifluoroadamantane;(3,5,7-trifluoro-1-adamantyl)methanol;tungsten
SMILESFC12CC3CC(F)(C1)CC(F)(C3)C2.O[CH-]C12CC3(F)CC(F)(CC(F)(C3)C1)C2.[W]
InChIInChI=1S/C11H14F3O.C10H13F3.W/c12-9-1-8(7-15)2-10(13,4-9)6-11(14,3-8)5-9;11-8-1-7-2-9(12,4-8)6-10(13,3-7)5-8;/h7,15H,1-6H2;7H,1-6H2;/q-1;;
InChIKeyOVSUZXSNBQNPNC-UHFFFAOYSA-N
MW593.27 g/mol
LogP6.12
Rot. Bonds1

About 1,3,5-trifluoroadamantane;(3,5,7-trifluoro-1-adamantyl)methanol;tungsten

1,3,5-trifluoroadamantane;(3,5,7-trifluoro-1-adamantyl)methanol;tungsten (PubChem CID 158474486) has the molecular formula C21H27F6OW- and a molecular weight of 593.27 g/mol. Its IUPAC name is 1,3,5-trifluoroadamantane;(3,5,7-trifluoro-1-adamantyl)methanol;tungsten.

Molecular Properties

Compound Name1,3,5-trifluoroadamantane;(3,5,7-trifluoro-1-adamantyl)methanol;tungsten
PubChem CID158474486
Molecular FormulaC21H27F6OW-
Molecular Weight593.27 g/mol
Exact Mass593.15
IUPAC Name1,3,5-trifluoroadamantane;(3,5,7-trifluoro-1-adamantyl)methanol;tungsten
SMILESFC12CC3CC(F)(C1)CC(F)(C3)C2.O[CH-]C12CC3(F)CC(F)(CC(F)(C3)C1)C2.[W]
InChIInChI=1S/C11H14F3O.C10H13F3.W/c12-9-1-8(7-15)2-10(13,4-9)6-11(14,3-8)5-9;11-8-1-7-2-9(12,4-8)6-10(13,3-7)5-8;/h7,15H,1-6H2;7H,1-6H2;/q-1;;
InChIKeyOVSUZXSNBQNPNC-UHFFFAOYSA-N
XLogP6.12
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.27
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-trifluoroadamantane;(3,5,7-trifluoro-1-adamantyl)methanol;tungsten?
The IUPAC name of 1,3,5-trifluoroadamantane;(3,5,7-trifluoro-1-adamantyl)methanol;tungsten (CID 158474486) is 1,3,5-trifluoroadamantane;(3,5,7-trifluoro-1-adamantyl)methanol;tungsten.
What is the SMILES notation for 1,3,5-trifluoroadamantane;(3,5,7-trifluoro-1-adamantyl)methanol;tungsten?
The canonical SMILES for 1,3,5-trifluoroadamantane;(3,5,7-trifluoro-1-adamantyl)methanol;tungsten is FC12CC3CC(F)(C1)CC(F)(C3)C2.O[CH-]C12CC3(F)CC(F)(CC(F)(C3)C1)C2.[W].
What is the InChIKey of 1,3,5-trifluoroadamantane;(3,5,7-trifluoro-1-adamantyl)methanol;tungsten?
The InChIKey is OVSUZXSNBQNPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3O.C10H13F3.W/c12-9-1-8(7-15)2-10(13,4-9)6-11(14,3-8)5-9;11-8-1-7-2-9(12,4-8)6-10(13,3-7)5-8;/h7,15H,1-6H2;7H,1-6H2;/q-1;;.
What are the key properties of 1,3,5-trifluoroadamantane;(3,5,7-trifluoro-1-adamantyl)methanol;tungsten?
1,3,5-trifluoroadamantane;(3,5,7-trifluoro-1-adamantyl)methanol;tungsten has a molecular weight of 593.27 g/mol, XLogP of 6.12, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trifluoroadamantane;(3,5,7-trifluoro-1-adamantyl)methanol;tungsten is sourced from PubChem (CID 158474486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).