2,2,2-trichloro-1-dimethoxyphosphorylethanol

C4H8Cl3O4P — CID 5853

💊View drug profile → metrifonate
IUPAC2,2,2-trichloro-1-dimethoxyphosphorylethanol
SMILESCOP(=O)(OC)C(O)C(Cl)(Cl)Cl
InChIInChI=1S/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3
InChIKeyNFACJZMKEDPNKN-UHFFFAOYSA-N
MW257.44 g/mol
LogP2.16
Rot. Bonds3

About 2,2,2-trichloro-1-dimethoxyphosphorylethanol

2,2,2-trichloro-1-dimethoxyphosphorylethanol (PubChem CID 5853) has the molecular formula C4H8Cl3O4P and a molecular weight of 257.44 g/mol. Its IUPAC name is 2,2,2-trichloro-1-dimethoxyphosphorylethanol.

Molecular Properties

Compound Name2,2,2-trichloro-1-dimethoxyphosphorylethanol
PubChem CID5853
Molecular FormulaC4H8Cl3O4P
Molecular Weight257.44 g/mol
Exact Mass255.92
IUPAC Name2,2,2-trichloro-1-dimethoxyphosphorylethanol
SMILESCOP(=O)(OC)C(O)C(Cl)(Cl)Cl
InChIInChI=1S/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3
InChIKeyNFACJZMKEDPNKN-UHFFFAOYSA-N
XLogP2.16
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.44
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Desmethyl-trichlorfon
CID 114513
(2,2,2-Trichloro-1-hydroxyethyl)phosphonic acid
CID 3013932
Phosphonic acid, (2,2-dichloro-1-hydroxyethyl)-, dimethyl ester
CID 99092
(1R)-2,2,2-trichloro-1-dimethoxyphosphorylethanol
CID 6604183
Diethyl P-(2,2,2-trichloro-1-hydroxyethyl)phosphonate
CID 92144
O,O-Dimethyl 2,2,2-trichloro-1-hydroxyethyl phosphate
CID 4447607
Di(2H3)methyl (2,2,2-trichloro-1-hydroxyethyl)phosphonate
CID 124202788
Methoxy-(2,2,2-trichloro-1-methoxyethyl)phosphinic acid
CID 19080533
Bis-(1-hydroxy-2,2,2-trichloro-ethyl)phosphinic acid
CID 20333659
Dimethyl (2,2,2-trichloro-1-methoxyethyl)phosphonate
CID 164746
O,O-Dimethyl 1-hydroxy-2,2,2-trichloroethylphosphonothioate
CID 15839894
Phosphonic acid, (2,2,2-trichloro-1-hydroxyethyl)-, methyl ester, sodium salt
CID 23694679

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-1-dimethoxyphosphorylethanol?
The IUPAC name of 2,2,2-trichloro-1-dimethoxyphosphorylethanol (CID 5853) is 2,2,2-trichloro-1-dimethoxyphosphorylethanol.
What is the SMILES notation for 2,2,2-trichloro-1-dimethoxyphosphorylethanol?
The canonical SMILES for 2,2,2-trichloro-1-dimethoxyphosphorylethanol is COP(=O)(OC)C(O)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-1-dimethoxyphosphorylethanol?
The InChIKey is NFACJZMKEDPNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3.
What are the key properties of 2,2,2-trichloro-1-dimethoxyphosphorylethanol?
2,2,2-trichloro-1-dimethoxyphosphorylethanol has a molecular weight of 257.44 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-1-dimethoxyphosphorylethanol is sourced from PubChem (CID 5853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).