[(4,4,4-trifluoro-2-methylbutyl)-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone

C25H30F3O3P — CID 59218779

IUPAC[(4,4,4-trifluoro-2-methylbutyl)-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
SMILESCc1cc(C)c(C(=O)P(=O)(CC(C)CC(F)(F)F)C(=O)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C25H30F3O3P/c1-14-8-17(4)21(18(5)9-14)23(29)32(31,13-16(3)12-25(26,27)28)24(30)22-19(6)10-15(2)11-20(22)7/h8-11,16H,12-13H2,1-7H3
InChIKeyLFRGBYGNSUCNJC-UHFFFAOYSA-N
MW466.48 g/mol
LogP7.47
Rot. Bonds7

About [(4,4,4-trifluoro-2-methylbutyl)-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone

[(4,4,4-trifluoro-2-methylbutyl)-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone (PubChem CID 59218779) has the molecular formula C25H30F3O3P and a molecular weight of 466.48 g/mol. Its IUPAC name is [(4,4,4-trifluoro-2-methylbutyl)-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone.

Molecular Properties

Compound Name[(4,4,4-trifluoro-2-methylbutyl)-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
PubChem CID59218779
Molecular FormulaC25H30F3O3P
Molecular Weight466.48 g/mol
Exact Mass466.19
IUPAC Name[(4,4,4-trifluoro-2-methylbutyl)-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
SMILESCc1cc(C)c(C(=O)P(=O)(CC(C)CC(F)(F)F)C(=O)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C25H30F3O3P/c1-14-8-17(4)21(18(5)9-14)23(29)32(31,13-16(3)12-25(26,27)28)24(30)22-19(6)10-15(2)11-20(22)7/h8-11,16H,12-13H2,1-7H3
InChIKeyLFRGBYGNSUCNJC-UHFFFAOYSA-N
XLogP7.47
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.48
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(4,4,4-trifluoro-2-methylbutyl)-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone 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 [(4,4,4-trifluoro-2-methylbutyl)-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone?
The IUPAC name of [(4,4,4-trifluoro-2-methylbutyl)-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone (CID 59218779) is [(4,4,4-trifluoro-2-methylbutyl)-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone.
What is the SMILES notation for [(4,4,4-trifluoro-2-methylbutyl)-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone?
The canonical SMILES for [(4,4,4-trifluoro-2-methylbutyl)-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone is Cc1cc(C)c(C(=O)P(=O)(CC(C)CC(F)(F)F)C(=O)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of [(4,4,4-trifluoro-2-methylbutyl)-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone?
The InChIKey is LFRGBYGNSUCNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3O3P/c1-14-8-17(4)21(18(5)9-14)23(29)32(31,13-16(3)12-25(26,27)28)24(30)22-19(6)10-15(2)11-20(22)7/h8-11,16H,12-13H2,1-7H3.
What are the key properties of [(4,4,4-trifluoro-2-methylbutyl)-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone?
[(4,4,4-trifluoro-2-methylbutyl)-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone has a molecular weight of 466.48 g/mol, XLogP of 7.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4,4,4-trifluoro-2-methylbutyl)-(2,4,6-trimethylbenzoyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone is sourced from PubChem (CID 59218779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).