1-diethoxyphosphoryl-2,2,2-trifluoroethanol

C6H12F3O4P — CID 4568496

IUPAC1-diethoxyphosphoryl-2,2,2-trifluoroethanol
SMILESCCOP(=O)(OCC)C(O)C(F)(F)F
InChIInChI=1S/C6H12F3O4P/c1-3-12-14(11,13-4-2)5(10)6(7,8)9/h5,10H,3-4H2,1-2H3
InChIKeyZVRKPNJLSIJXPF-UHFFFAOYSA-N
MW236.13 g/mol
LogP2.13
Rot. Bonds5

About 1-diethoxyphosphoryl-2,2,2-trifluoroethanol

1-diethoxyphosphoryl-2,2,2-trifluoroethanol (PubChem CID 4568496) has the molecular formula C6H12F3O4P and a molecular weight of 236.13 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-diethoxyphosphoryl-2,2,2-trifluoroethanol
PubChem CID4568496
Molecular FormulaC6H12F3O4P
Molecular Weight236.13 g/mol
Exact Mass236.04
IUPAC Name1-diethoxyphosphoryl-2,2,2-trifluoroethanol
SMILESCCOP(=O)(OCC)C(O)C(F)(F)F
InChIInChI=1S/C6H12F3O4P/c1-3-12-14(11,13-4-2)5(10)6(7,8)9/h5,10H,3-4H2,1-2H3
InChIKeyZVRKPNJLSIJXPF-UHFFFAOYSA-N
XLogP2.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.13
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-diethoxyphosphoryl-2,2,2-trifluoroethanol 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 1-diethoxyphosphoryl-2,2,2-trifluoroethanol?
The IUPAC name of 1-diethoxyphosphoryl-2,2,2-trifluoroethanol (CID 4568496) is 1-diethoxyphosphoryl-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-diethoxyphosphoryl-2,2,2-trifluoroethanol?
The canonical SMILES for 1-diethoxyphosphoryl-2,2,2-trifluoroethanol is CCOP(=O)(OCC)C(O)C(F)(F)F.
What is the InChIKey of 1-diethoxyphosphoryl-2,2,2-trifluoroethanol?
The InChIKey is ZVRKPNJLSIJXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3O4P/c1-3-12-14(11,13-4-2)5(10)6(7,8)9/h5,10H,3-4H2,1-2H3.
What are the key properties of 1-diethoxyphosphoryl-2,2,2-trifluoroethanol?
1-diethoxyphosphoryl-2,2,2-trifluoroethanol has a molecular weight of 236.13 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryl-2,2,2-trifluoroethanol is sourced from PubChem (CID 4568496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).