4-[diethoxyphosphoryl(fluoro)methyl]-2-(trifluoromethyl)-1,3-thiazole

C9H12F4NO3PS — CID 54447233

IUPAC4-[diethoxyphosphoryl(fluoro)methyl]-2-(trifluoromethyl)-1,3-thiazole
SMILESCCOP(=O)(OCC)C(F)c1csc(C(F)(F)F)n1
InChIInChI=1S/C9H12F4NO3PS/c1-3-16-18(15,17-4-2)7(10)6-5-19-8(14-6)9(11,12)13/h5,7H,3-4H2,1-2H3
InChIKeyWSJMVFPLBOOKFJ-UHFFFAOYSA-N
MW321.23 g/mol
LogP4.40
Rot. Bonds6

About 4-[diethoxyphosphoryl(fluoro)methyl]-2-(trifluoromethyl)-1,3-thiazole

4-[diethoxyphosphoryl(fluoro)methyl]-2-(trifluoromethyl)-1,3-thiazole (PubChem CID 54447233) has the molecular formula C9H12F4NO3PS and a molecular weight of 321.23 g/mol. Its IUPAC name is 4-[diethoxyphosphoryl(fluoro)methyl]-2-(trifluoromethyl)-1,3-thiazole.

Molecular Properties

Compound Name4-[diethoxyphosphoryl(fluoro)methyl]-2-(trifluoromethyl)-1,3-thiazole
PubChem CID54447233
Molecular FormulaC9H12F4NO3PS
Molecular Weight321.23 g/mol
Exact Mass321.02
IUPAC Name4-[diethoxyphosphoryl(fluoro)methyl]-2-(trifluoromethyl)-1,3-thiazole
SMILESCCOP(=O)(OCC)C(F)c1csc(C(F)(F)F)n1
InChIInChI=1S/C9H12F4NO3PS/c1-3-16-18(15,17-4-2)7(10)6-5-19-8(14-6)9(11,12)13/h5,7H,3-4H2,1-2H3
InChIKeyWSJMVFPLBOOKFJ-UHFFFAOYSA-N
XLogP4.40
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.23
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[diethoxyphosphoryl(fluoro)methyl]-2-(trifluoromethyl)-1,3-thiazole 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

2,6-bis[diethoxyphosphoryl(fluoro)methyl]pyridine
CID 10501969
4-ethyl-2-(trifluoromethyl)-1,3-thiazole
CID 23533400
N-(2-methoxyethyl)-2-(4-propan-2-yl-1,3-thiazol-2-yl)propan-2-amine
CID 62543626
1-[difluoromethyl(ethoxy)phosphoryl]oxyethane
CID 2758305
N-ethyl-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide
CID 121264029
2-diethoxyphosphoryl-1,1,1,3,3,3-hexafluoropropane
CID 12757470
2-(2-ethoxypropan-2-yl)-4-propan-2-yl-1,3-thiazole
CID 116734587
1-deuterio-1-diethoxyphosphoryl-1-fluoroethane
CID 10910232
methyl 2-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methylamino]propanoate
CID 165459103
5-[(R)-diethoxyphosphoryl(fluoro)methyl]-1-benzothiophene-2-carboxylic acid
CID 168982531
methyl 2-(2-tert-butyl-1,3-thiazol-4-yl)butanoate
CID 116891437
1-[2-(chloroamino)-1,3-thiazol-4-yl]-2-diethoxyphosphorylethanol
CID 88530980

Frequently Asked Questions

What is the IUPAC name of 4-[diethoxyphosphoryl(fluoro)methyl]-2-(trifluoromethyl)-1,3-thiazole?
The IUPAC name of 4-[diethoxyphosphoryl(fluoro)methyl]-2-(trifluoromethyl)-1,3-thiazole (CID 54447233) is 4-[diethoxyphosphoryl(fluoro)methyl]-2-(trifluoromethyl)-1,3-thiazole.
What is the SMILES notation for 4-[diethoxyphosphoryl(fluoro)methyl]-2-(trifluoromethyl)-1,3-thiazole?
The canonical SMILES for 4-[diethoxyphosphoryl(fluoro)methyl]-2-(trifluoromethyl)-1,3-thiazole is CCOP(=O)(OCC)C(F)c1csc(C(F)(F)F)n1.
What is the InChIKey of 4-[diethoxyphosphoryl(fluoro)methyl]-2-(trifluoromethyl)-1,3-thiazole?
The InChIKey is WSJMVFPLBOOKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F4NO3PS/c1-3-16-18(15,17-4-2)7(10)6-5-19-8(14-6)9(11,12)13/h5,7H,3-4H2,1-2H3.
What are the key properties of 4-[diethoxyphosphoryl(fluoro)methyl]-2-(trifluoromethyl)-1,3-thiazole?
4-[diethoxyphosphoryl(fluoro)methyl]-2-(trifluoromethyl)-1,3-thiazole has a molecular weight of 321.23 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[diethoxyphosphoryl(fluoro)methyl]-2-(trifluoromethyl)-1,3-thiazole is sourced from PubChem (CID 54447233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).