2-[[chloro(dideuterio)methyl]-(2,2,2-trifluoroethoxy)phosphoryl]oxy-1,1,1-trifluoroethane

C5H6ClF6O3P — CID 11808614

IUPAC2-[[chloro(dideuterio)methyl]-(2,2,2-trifluoroethoxy)phosphoryl]oxy-1,1,1-trifluoroethane
SMILES[2H]C([2H])(Cl)P(=O)(OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C5H6ClF6O3P/c6-3-16(13,14-1-4(7,8)9)15-2-5(10,11)12/h1-3H2/i3D2
InChIKeyKMMKPDDIFKSBPI-SMZGMGDZSA-N
MW296.53 g/mol
LogP3.53
Rot. Bonds5

About 2-[[chloro(dideuterio)methyl]-(2,2,2-trifluoroethoxy)phosphoryl]oxy-1,1,1-trifluoroethane

2-[[chloro(dideuterio)methyl]-(2,2,2-trifluoroethoxy)phosphoryl]oxy-1,1,1-trifluoroethane (PubChem CID 11808614) has the molecular formula C5H6ClF6O3P and a molecular weight of 296.53 g/mol. Its IUPAC name is 2-[[chloro(dideuterio)methyl]-(2,2,2-trifluoroethoxy)phosphoryl]oxy-1,1,1-trifluoroethane.

Molecular Properties

Compound Name2-[[chloro(dideuterio)methyl]-(2,2,2-trifluoroethoxy)phosphoryl]oxy-1,1,1-trifluoroethane
PubChem CID11808614
Molecular FormulaC5H6ClF6O3P
Molecular Weight296.53 g/mol
Exact Mass295.98
IUPAC Name2-[[chloro(dideuterio)methyl]-(2,2,2-trifluoroethoxy)phosphoryl]oxy-1,1,1-trifluoroethane
SMILES[2H]C([2H])(Cl)P(=O)(OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C5H6ClF6O3P/c6-3-16(13,14-1-4(7,8)9)15-2-5(10,11)12/h1-3H2/i3D2
InChIKeyKMMKPDDIFKSBPI-SMZGMGDZSA-N
XLogP3.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.53
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[chloro(dideuterio)methyl]-(2,2,2-trifluoroethoxy)phosphoryl]oxy-1,1,1-trifluoroethane?
The IUPAC name of 2-[[chloro(dideuterio)methyl]-(2,2,2-trifluoroethoxy)phosphoryl]oxy-1,1,1-trifluoroethane (CID 11808614) is 2-[[chloro(dideuterio)methyl]-(2,2,2-trifluoroethoxy)phosphoryl]oxy-1,1,1-trifluoroethane.
What is the SMILES notation for 2-[[chloro(dideuterio)methyl]-(2,2,2-trifluoroethoxy)phosphoryl]oxy-1,1,1-trifluoroethane?
The canonical SMILES for 2-[[chloro(dideuterio)methyl]-(2,2,2-trifluoroethoxy)phosphoryl]oxy-1,1,1-trifluoroethane is [2H]C([2H])(Cl)P(=O)(OCC(F)(F)F)OCC(F)(F)F.
What is the InChIKey of 2-[[chloro(dideuterio)methyl]-(2,2,2-trifluoroethoxy)phosphoryl]oxy-1,1,1-trifluoroethane?
The InChIKey is KMMKPDDIFKSBPI-SMZGMGDZSA-N. The full InChI is InChI=1S/C5H6ClF6O3P/c6-3-16(13,14-1-4(7,8)9)15-2-5(10,11)12/h1-3H2/i3D2.
What are the key properties of 2-[[chloro(dideuterio)methyl]-(2,2,2-trifluoroethoxy)phosphoryl]oxy-1,1,1-trifluoroethane?
2-[[chloro(dideuterio)methyl]-(2,2,2-trifluoroethoxy)phosphoryl]oxy-1,1,1-trifluoroethane has a molecular weight of 296.53 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[chloro(dideuterio)methyl]-(2,2,2-trifluoroethoxy)phosphoryl]oxy-1,1,1-trifluoroethane is sourced from PubChem (CID 11808614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).