methyl [(2R)-1-propoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] hydrogen phosphate

C9H18F3O6P — CID 42627105

IUPACmethyl [(2R)-1-propoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] hydrogen phosphate
SMILESCCCOC[C@H](COCC(F)(F)F)OP(=O)(O)OC
InChIInChI=1S/C9H18F3O6P/c1-3-4-16-5-8(18-19(13,14)15-2)6-17-7-9(10,11)12/h8H,3-7H2,1-2H3,(H,13,14)/t8-/m1/s1
InChIKeyNJTFXGOLAJONOP-MRVPVSSYSA-N
MW310.21 g/mol
LogP2.12
Rot. Bonds10

About methyl [(2R)-1-propoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] hydrogen phosphate

methyl [(2R)-1-propoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] hydrogen phosphate (PubChem CID 42627105) has the molecular formula C9H18F3O6P and a molecular weight of 310.21 g/mol. Its IUPAC name is methyl [(2R)-1-propoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] hydrogen phosphate.

Molecular Properties

Compound Namemethyl [(2R)-1-propoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] hydrogen phosphate
PubChem CID42627105
Molecular FormulaC9H18F3O6P
Molecular Weight310.21 g/mol
Exact Mass310.08
IUPAC Namemethyl [(2R)-1-propoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] hydrogen phosphate
SMILESCCCOC[C@H](COCC(F)(F)F)OP(=O)(O)OC
InChIInChI=1S/C9H18F3O6P/c1-3-4-16-5-8(18-19(13,14)15-2)6-17-7-9(10,11)12/h8H,3-7H2,1-2H3,(H,13,14)/t8-/m1/s1
InChIKeyNJTFXGOLAJONOP-MRVPVSSYSA-N
XLogP2.12
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.21
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl [(2R)-1-propoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] hydrogen phosphate 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 methyl [(2R)-1-propoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] hydrogen phosphate?
The IUPAC name of methyl [(2R)-1-propoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] hydrogen phosphate (CID 42627105) is methyl [(2R)-1-propoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] hydrogen phosphate.
What is the SMILES notation for methyl [(2R)-1-propoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] hydrogen phosphate?
The canonical SMILES for methyl [(2R)-1-propoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] hydrogen phosphate is CCCOC[C@H](COCC(F)(F)F)OP(=O)(O)OC.
What is the InChIKey of methyl [(2R)-1-propoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] hydrogen phosphate?
The InChIKey is NJTFXGOLAJONOP-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H18F3O6P/c1-3-4-16-5-8(18-19(13,14)15-2)6-17-7-9(10,11)12/h8H,3-7H2,1-2H3,(H,13,14)/t8-/m1/s1.
What are the key properties of methyl [(2R)-1-propoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] hydrogen phosphate?
methyl [(2R)-1-propoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] hydrogen phosphate has a molecular weight of 310.21 g/mol, XLogP of 2.12, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [(2R)-1-propoxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] hydrogen phosphate is sourced from PubChem (CID 42627105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).