(2-fluorophenyl) (3,3,4,4,5,5,6,6,6-nonafluoro-1-trimethylsilylhexan-2-yl) (4-propan-2-ylphenyl) phosphate

C24H27F10O4PSi — CID 23421954

IUPAC(2-fluorophenyl) (3,3,4,4,5,5,6,6,6-nonafluoro-1-trimethylsilylhexan-2-yl) (4-propan-2-ylphenyl) phosphate
SMILESCC(C)c1ccc(OP(=O)(Oc2ccccc2F)OC(C[Si](C)(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C24H27F10O4PSi/c1-15(2)16-10-12-17(13-11-16)36-39(35,37-19-9-7-6-8-18(19)25)38-20(14-40(3,4)5)21(26,27)22(28,29)23(30,31)24(32,33)34/h6-13,15,20H,14H2,1-5H3
InChIKeyWMQTUJKKWSKBRA-UHFFFAOYSA-N
MW628.52 g/mol
LogP9.71
Rot. Bonds12

About (2-fluorophenyl) (3,3,4,4,5,5,6,6,6-nonafluoro-1-trimethylsilylhexan-2-yl) (4-propan-2-ylphenyl) phosphate

(2-fluorophenyl) (3,3,4,4,5,5,6,6,6-nonafluoro-1-trimethylsilylhexan-2-yl) (4-propan-2-ylphenyl) phosphate (PubChem CID 23421954) has the molecular formula C24H27F10O4PSi and a molecular weight of 628.52 g/mol. Its IUPAC name is (2-fluorophenyl) (3,3,4,4,5,5,6,6,6-nonafluoro-1-trimethylsilylhexan-2-yl) (4-propan-2-ylphenyl) phosphate.

Molecular Properties

Compound Name(2-fluorophenyl) (3,3,4,4,5,5,6,6,6-nonafluoro-1-trimethylsilylhexan-2-yl) (4-propan-2-ylphenyl) phosphate
PubChem CID23421954
Molecular FormulaC24H27F10O4PSi
Molecular Weight628.52 g/mol
Exact Mass628.13
IUPAC Name(2-fluorophenyl) (3,3,4,4,5,5,6,6,6-nonafluoro-1-trimethylsilylhexan-2-yl) (4-propan-2-ylphenyl) phosphate
SMILESCC(C)c1ccc(OP(=O)(Oc2ccccc2F)OC(C[Si](C)(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C24H27F10O4PSi/c1-15(2)16-10-12-17(13-11-16)36-39(35,37-19-9-7-6-8-18(19)25)38-20(14-40(3,4)5)21(26,27)22(28,29)23(30,31)24(32,33)34/h6-13,15,20H,14H2,1-5H3
InChIKeyWMQTUJKKWSKBRA-UHFFFAOYSA-N
XLogP9.71
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.52
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-fluorophenyl) (3,3,4,4,5,5,6,6,6-nonafluoro-1-trimethylsilylhexan-2-yl) (4-propan-2-ylphenyl) phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl) (3,3,4,4,5,5,6,6,6-nonafluoro-1-trimethylsilylhexan-2-yl) (4-propan-2-ylphenyl) phosphate?
The IUPAC name of (2-fluorophenyl) (3,3,4,4,5,5,6,6,6-nonafluoro-1-trimethylsilylhexan-2-yl) (4-propan-2-ylphenyl) phosphate (CID 23421954) is (2-fluorophenyl) (3,3,4,4,5,5,6,6,6-nonafluoro-1-trimethylsilylhexan-2-yl) (4-propan-2-ylphenyl) phosphate.
What is the SMILES notation for (2-fluorophenyl) (3,3,4,4,5,5,6,6,6-nonafluoro-1-trimethylsilylhexan-2-yl) (4-propan-2-ylphenyl) phosphate?
The canonical SMILES for (2-fluorophenyl) (3,3,4,4,5,5,6,6,6-nonafluoro-1-trimethylsilylhexan-2-yl) (4-propan-2-ylphenyl) phosphate is CC(C)c1ccc(OP(=O)(Oc2ccccc2F)OC(C[Si](C)(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of (2-fluorophenyl) (3,3,4,4,5,5,6,6,6-nonafluoro-1-trimethylsilylhexan-2-yl) (4-propan-2-ylphenyl) phosphate?
The InChIKey is WMQTUJKKWSKBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F10O4PSi/c1-15(2)16-10-12-17(13-11-16)36-39(35,37-19-9-7-6-8-18(19)25)38-20(14-40(3,4)5)21(26,27)22(28,29)23(30,31)24(32,33)34/h6-13,15,20H,14H2,1-5H3.
What are the key properties of (2-fluorophenyl) (3,3,4,4,5,5,6,6,6-nonafluoro-1-trimethylsilylhexan-2-yl) (4-propan-2-ylphenyl) phosphate?
(2-fluorophenyl) (3,3,4,4,5,5,6,6,6-nonafluoro-1-trimethylsilylhexan-2-yl) (4-propan-2-ylphenyl) phosphate has a molecular weight of 628.52 g/mol, XLogP of 9.71, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl) (3,3,4,4,5,5,6,6,6-nonafluoro-1-trimethylsilylhexan-2-yl) (4-propan-2-ylphenyl) phosphate is sourced from PubChem (CID 23421954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).