(2,4-ditert-butylphenyl)-dihydroxy-(trifluoromethyl)phosphanium

C15H23F3O2P+ — CID 67926116

IUPAC(2,4-ditert-butylphenyl)-dihydroxy-(trifluoromethyl)phosphanium
SMILESCC(C)(C)c1ccc([P+](O)(O)C(F)(F)F)c(C(C)(C)C)c1
InChIInChI=1S/C15H23F3O2P/c1-13(2,3)10-7-8-12(11(9-10)14(4,5)6)21(19,20)15(16,17)18/h7-9,19-20H,1-6H3/q+1
InChIKeyYQJHVNZVSXFBKZ-UHFFFAOYSA-N
MW323.32 g/mol
LogP4.26
Rot. Bonds1

About (2,4-ditert-butylphenyl)-dihydroxy-(trifluoromethyl)phosphanium

(2,4-ditert-butylphenyl)-dihydroxy-(trifluoromethyl)phosphanium (PubChem CID 67926116) has the molecular formula C15H23F3O2P+ and a molecular weight of 323.32 g/mol. Its IUPAC name is (2,4-ditert-butylphenyl)-dihydroxy-(trifluoromethyl)phosphanium.

Molecular Properties

Compound Name(2,4-ditert-butylphenyl)-dihydroxy-(trifluoromethyl)phosphanium
PubChem CID67926116
Molecular FormulaC15H23F3O2P+
Molecular Weight323.32 g/mol
Exact Mass323.14
IUPAC Name(2,4-ditert-butylphenyl)-dihydroxy-(trifluoromethyl)phosphanium
SMILESCC(C)(C)c1ccc([P+](O)(O)C(F)(F)F)c(C(C)(C)C)c1
InChIInChI=1S/C15H23F3O2P/c1-13(2,3)10-7-8-12(11(9-10)14(4,5)6)21(19,20)15(16,17)18/h7-9,19-20H,1-6H3/q+1
InChIKeyYQJHVNZVSXFBKZ-UHFFFAOYSA-N
XLogP4.26
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4-ditert-butylphenyl)-dihydroxy-(trifluoromethyl)phosphanium?
The IUPAC name of (2,4-ditert-butylphenyl)-dihydroxy-(trifluoromethyl)phosphanium (CID 67926116) is (2,4-ditert-butylphenyl)-dihydroxy-(trifluoromethyl)phosphanium.
What is the SMILES notation for (2,4-ditert-butylphenyl)-dihydroxy-(trifluoromethyl)phosphanium?
The canonical SMILES for (2,4-ditert-butylphenyl)-dihydroxy-(trifluoromethyl)phosphanium is CC(C)(C)c1ccc([P+](O)(O)C(F)(F)F)c(C(C)(C)C)c1.
What is the InChIKey of (2,4-ditert-butylphenyl)-dihydroxy-(trifluoromethyl)phosphanium?
The InChIKey is YQJHVNZVSXFBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3O2P/c1-13(2,3)10-7-8-12(11(9-10)14(4,5)6)21(19,20)15(16,17)18/h7-9,19-20H,1-6H3/q+1.
What are the key properties of (2,4-ditert-butylphenyl)-dihydroxy-(trifluoromethyl)phosphanium?
(2,4-ditert-butylphenyl)-dihydroxy-(trifluoromethyl)phosphanium has a molecular weight of 323.32 g/mol, XLogP of 4.26, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-ditert-butylphenyl)-dihydroxy-(trifluoromethyl)phosphanium is sourced from PubChem (CID 67926116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).