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

C9H12F4NO3PS — CID 139629515

IUPAC2-[diethoxyphosphoryl(fluoro)methyl]-4-(trifluoromethyl)-1,3-thiazole
SMILESCCOP(=O)(OCC)C(F)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C9H12F4NO3PS/c1-3-16-18(15,17-4-2)7(10)8-14-6(5-19-8)9(11,12)13/h5,7H,3-4H2,1-2H3
InChIKeyCCDLJDMPTJGEDG-UHFFFAOYSA-N
MW321.23 g/mol
LogP4.40
Rot. Bonds6

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

2-[diethoxyphosphoryl(fluoro)methyl]-4-(trifluoromethyl)-1,3-thiazole (PubChem CID 139629515) has the molecular formula C9H12F4NO3PS and a molecular weight of 321.23 g/mol. Its IUPAC name is 2-[diethoxyphosphoryl(fluoro)methyl]-4-(trifluoromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[diethoxyphosphoryl(fluoro)methyl]-4-(trifluoromethyl)-1,3-thiazole
PubChem CID139629515
Molecular FormulaC9H12F4NO3PS
Molecular Weight321.23 g/mol
Exact Mass321.02
IUPAC Name2-[diethoxyphosphoryl(fluoro)methyl]-4-(trifluoromethyl)-1,3-thiazole
SMILESCCOP(=O)(OCC)C(F)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C9H12F4NO3PS/c1-3-16-18(15,17-4-2)7(10)8-14-6(5-19-8)9(11,12)13/h5,7H,3-4H2,1-2H3
InChIKeyCCDLJDMPTJGEDG-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[diethoxyphosphoryl(fluoro)methyl]-4-(trifluoromethyl)-1,3-thiazole?
The IUPAC name of 2-[diethoxyphosphoryl(fluoro)methyl]-4-(trifluoromethyl)-1,3-thiazole (CID 139629515) is 2-[diethoxyphosphoryl(fluoro)methyl]-4-(trifluoromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[diethoxyphosphoryl(fluoro)methyl]-4-(trifluoromethyl)-1,3-thiazole?
The canonical SMILES for 2-[diethoxyphosphoryl(fluoro)methyl]-4-(trifluoromethyl)-1,3-thiazole is CCOP(=O)(OCC)C(F)c1nc(C(F)(F)F)cs1.
What is the InChIKey of 2-[diethoxyphosphoryl(fluoro)methyl]-4-(trifluoromethyl)-1,3-thiazole?
The InChIKey is CCDLJDMPTJGEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F4NO3PS/c1-3-16-18(15,17-4-2)7(10)8-14-6(5-19-8)9(11,12)13/h5,7H,3-4H2,1-2H3.
What are the key properties of 2-[diethoxyphosphoryl(fluoro)methyl]-4-(trifluoromethyl)-1,3-thiazole?
2-[diethoxyphosphoryl(fluoro)methyl]-4-(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 2-[diethoxyphosphoryl(fluoro)methyl]-4-(trifluoromethyl)-1,3-thiazole is sourced from PubChem (CID 139629515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).