butyl-(2,2,2-trifluoro-1-phenylethoxy)phosphinate

C12H15F3O3P- — CID 154047216

IUPACbutyl-(2,2,2-trifluoro-1-phenylethoxy)phosphinate
SMILESCCCCP(=O)([O-])OC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H16F3O3P/c1-2-3-9-19(16,17)18-11(12(13,14)15)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H,16,17)/p-1
InChIKeyRSJKBXIQQRCEHX-UHFFFAOYSA-M
MW295.22 g/mol
LogP3.66
Rot. Bonds6

About butyl-(2,2,2-trifluoro-1-phenylethoxy)phosphinate

butyl-(2,2,2-trifluoro-1-phenylethoxy)phosphinate (PubChem CID 154047216) has the molecular formula C12H15F3O3P- and a molecular weight of 295.22 g/mol. Its IUPAC name is butyl-(2,2,2-trifluoro-1-phenylethoxy)phosphinate.

Molecular Properties

Compound Namebutyl-(2,2,2-trifluoro-1-phenylethoxy)phosphinate
PubChem CID154047216
Molecular FormulaC12H15F3O3P-
Molecular Weight295.22 g/mol
Exact Mass295.07
IUPAC Namebutyl-(2,2,2-trifluoro-1-phenylethoxy)phosphinate
SMILESCCCCP(=O)([O-])OC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H16F3O3P/c1-2-3-9-19(16,17)18-11(12(13,14)15)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H,16,17)/p-1
InChIKeyRSJKBXIQQRCEHX-UHFFFAOYSA-M
XLogP3.66
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butyl-(2,2,2-trifluoro-1-phenylethoxy)phosphinate with MolForge

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

Launch Full Analysis

Related Compounds

[2,2,2-trifluoro-1-[2,2,2-trifluoroethyl-(2,2,2-trifluoro-1-phenylethoxy)phosphoryl]oxyethyl]benzene
CID 91500438
2-[butyl(hydroxy)phosphoryl]oxy-2-phenylacetic acid
CID 18472838
(2,2,2-trifluoro-1-methoxyethyl)benzene
CID 15275027
1-fluoro-4-[methyl-[(1S)-2,2,2-trifluoro-1-phenylethoxy]phosphoryl]oxybenzene
CID 11864620
butyl-(1-cyclohexyl-2,2,2-trifluoroethoxy)phosphinate
CID 154047221
2-(2,2,2-trifluoro-1-phenylethoxy)pentanoic acid
CID 57287807
butyl(phenyl)phosphinate
CID 51386598
1-[(1S)-1-diphenylphosphoryloxy-2,2,2-trifluoroethyl]-4-fluorobenzene
CID 2054839
tris(1-phenylhexyl) phosphate
CID 69250581
[butyl(2,2,2-trifluoroethoxy)phosphoryl]benzene
CID 66796378
[(1R)-2,2,2-trifluoro-1-phenylethyl] hypoiodite
CID 90048095
phenyl-(2,2,3,3-tetrafluoro-1-phenylbutoxy)phosphinic acid
CID 58071529

Frequently Asked Questions

What is the IUPAC name of butyl-(2,2,2-trifluoro-1-phenylethoxy)phosphinate?
The IUPAC name of butyl-(2,2,2-trifluoro-1-phenylethoxy)phosphinate (CID 154047216) is butyl-(2,2,2-trifluoro-1-phenylethoxy)phosphinate.
What is the SMILES notation for butyl-(2,2,2-trifluoro-1-phenylethoxy)phosphinate?
The canonical SMILES for butyl-(2,2,2-trifluoro-1-phenylethoxy)phosphinate is CCCCP(=O)([O-])OC(c1ccccc1)C(F)(F)F.
What is the InChIKey of butyl-(2,2,2-trifluoro-1-phenylethoxy)phosphinate?
The InChIKey is RSJKBXIQQRCEHX-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16F3O3P/c1-2-3-9-19(16,17)18-11(12(13,14)15)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H,16,17)/p-1.
What are the key properties of butyl-(2,2,2-trifluoro-1-phenylethoxy)phosphinate?
butyl-(2,2,2-trifluoro-1-phenylethoxy)phosphinate has a molecular weight of 295.22 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-(2,2,2-trifluoro-1-phenylethoxy)phosphinate is sourced from PubChem (CID 154047216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).