3-(1,4-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol;rutherfordium

C12H18F3ORf- — CID 59043251

IUPAC3-(1,4-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol;rutherfordium
SMILESCC12CCC(C)(C1)C(C[C-](O)C(F)(F)F)C2.[Rf]
InChIInChI=1S/C12H18F3O.Rf/c1-10-3-4-11(2,7-10)8(6-10)5-9(16)12(13,14)15;/h8,16H,3-7H2,1-2H3;/q-1;
InChIKeyZLZIAKRKLBWQQH-UHFFFAOYSA-N
MW502.27 g/mol
LogP4.06
Rot. Bonds2

About 3-(1,4-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol;rutherfordium

3-(1,4-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol;rutherfordium (PubChem CID 59043251) has the molecular formula C12H18F3ORf- and a molecular weight of 502.27 g/mol. Its IUPAC name is 3-(1,4-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol;rutherfordium.

Molecular Properties

Compound Name3-(1,4-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol;rutherfordium
PubChem CID59043251
Molecular FormulaC12H18F3ORf-
Molecular Weight502.27 g/mol
Exact Mass502.25
IUPAC Name3-(1,4-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol;rutherfordium
SMILESCC12CCC(C)(C1)C(C[C-](O)C(F)(F)F)C2.[Rf]
InChIInChI=1S/C12H18F3O.Rf/c1-10-3-4-11(2,7-10)8(6-10)5-9(16)12(13,14)15;/h8,16H,3-7H2,1-2H3;/q-1;
InChIKeyZLZIAKRKLBWQQH-UHFFFAOYSA-N
XLogP4.06
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.27
LogP ≤ 54.06
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 3-(1,4-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol;rutherfordium?
The IUPAC name of 3-(1,4-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol;rutherfordium (CID 59043251) is 3-(1,4-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol;rutherfordium.
What is the SMILES notation for 3-(1,4-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol;rutherfordium?
The canonical SMILES for 3-(1,4-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol;rutherfordium is CC12CCC(C)(C1)C(C[C-](O)C(F)(F)F)C2.[Rf].
What is the InChIKey of 3-(1,4-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol;rutherfordium?
The InChIKey is ZLZIAKRKLBWQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3O.Rf/c1-10-3-4-11(2,7-10)8(6-10)5-9(16)12(13,14)15;/h8,16H,3-7H2,1-2H3;/q-1;.
What are the key properties of 3-(1,4-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol;rutherfordium?
3-(1,4-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol;rutherfordium has a molecular weight of 502.27 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol;rutherfordium is sourced from PubChem (CID 59043251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).