CID 58699610

C13H18F3O2Rf4- — CID 58699610

IUPAC—
SMILESCC(C)(C)OC(=O)C1(C(F)(F)F)CC2[CH-]C1CC2.[Rf].[Rf].[Rf].[Rf]
InChIInChI=1S/C13H18F3O2.4Rf/c1-11(2,3)18-10(17)12(13(14,15)16)7-8-4-5-9(12)6-8;;;;/h6,8-9H,4-5,7H2,1-3H3;;;;/q-1;;;;
InChIKeyOWSYQGJNKMNFMW-UHFFFAOYSA-N
MW1331.28 g/mol
LogP3.51
Rot. Bonds1

About CID 58699610

CID 58699610 (PubChem CID 58699610) has the molecular formula C13H18F3O2Rf4- and a molecular weight of 1331.28 g/mol.

Molecular Properties

Compound NameCID 58699610
PubChem CID58699610
Molecular FormulaC13H18F3O2Rf4-
Molecular Weight1331.28 g/mol
Exact Mass1331.61
IUPAC Name—
SMILESCC(C)(C)OC(=O)C1(C(F)(F)F)CC2[CH-]C1CC2.[Rf].[Rf].[Rf].[Rf]
InChIInChI=1S/C13H18F3O2.4Rf/c1-11(2,3)18-10(17)12(13(14,15)16)7-8-4-5-9(12)6-8;;;;/h6,8-9H,4-5,7H2,1-3H3;;;;/q-1;;;;
InChIKeyOWSYQGJNKMNFMW-UHFFFAOYSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001331.28
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 CID 58699610?
The IUPAC name of CID 58699610 (CID 58699610) is not available.
What is the SMILES notation for CID 58699610?
The canonical SMILES for CID 58699610 is CC(C)(C)OC(=O)C1(C(F)(F)F)CC2[CH-]C1CC2.[Rf].[Rf].[Rf].[Rf].
What is the InChIKey of CID 58699610?
The InChIKey is OWSYQGJNKMNFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3O2.4Rf/c1-11(2,3)18-10(17)12(13(14,15)16)7-8-4-5-9(12)6-8;;;;/h6,8-9H,4-5,7H2,1-3H3;;;;/q-1;;;;.
What are the key properties of CID 58699610?
CID 58699610 has a molecular weight of 1331.28 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58699610 is sourced from PubChem (CID 58699610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).