[bromo(difluoro)methyl] dihydrogen phosphate

CH2BrF2O4P — CID 141394885

IUPAC[bromo(difluoro)methyl] dihydrogen phosphate
SMILESO=P(O)(O)OC(F)(F)Br
InChIInChI=1S/CH2BrF2O4P/c2-1(3,4)8-9(5,6)7/h(H2,5,6,7)
InChIKeyDFBZYRITTKVGOS-UHFFFAOYSA-N
MW226.90 g/mol
LogP1.04
Rot. Bonds2

About [bromo(difluoro)methyl] dihydrogen phosphate

[bromo(difluoro)methyl] dihydrogen phosphate (PubChem CID 141394885) has the molecular formula CH2BrF2O4P and a molecular weight of 226.90 g/mol. Its IUPAC name is [bromo(difluoro)methyl] dihydrogen phosphate.

Molecular Properties

Compound Name[bromo(difluoro)methyl] dihydrogen phosphate
PubChem CID141394885
Molecular FormulaCH2BrF2O4P
Molecular Weight226.90 g/mol
Exact Mass225.88
IUPAC Name[bromo(difluoro)methyl] dihydrogen phosphate
SMILESO=P(O)(O)OC(F)(F)Br
InChIInChI=1S/CH2BrF2O4P/c2-1(3,4)8-9(5,6)7/h(H2,5,6,7)
InChIKeyDFBZYRITTKVGOS-UHFFFAOYSA-N
XLogP1.04
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.90
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trifluoromethyl dihydrogen phosphate
CID 23129820
bromo(trifluoro)methane;phosphoric acid
CID 172736690
[dibromo(fluoro)methyl]phosphonic acid
CID 143170448
[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl] dihydrogen phosphate
CID 87127911
(1,1,1,2,2,4,4,5,5,5-decafluoro-3-methylpentan-3-yl) dihydrogen phosphate
CID 87463098
[1,1,2,2,3-pentafluoro-3,3-bis(trimethylsilyl)propyl] dihydrogen phosphate
CID 87637332
[2,2,3,3,3-pentafluoro-1,1-bis(trimethylsilyl)propyl] dihydrogen phosphate
CID 87637334
trifluoromethoxy(trifluoromethyl)phosphinic acid
CID 175007111
1,1,1,2,2,2-hexafluoroethane;phosphoric acid
CID 159148142
1,1,1-trifluorobut-2-en-2-yl dihydrogen phosphate
CID 90860946
1,1,2,2,3,3,6,6,6-nonafluorohexyl dihydrogen phosphate
CID 87764854
phosphono 2,2,2-trifluoroacetate
CID 57464439

Frequently Asked Questions

What is the IUPAC name of [bromo(difluoro)methyl] dihydrogen phosphate?
The IUPAC name of [bromo(difluoro)methyl] dihydrogen phosphate (CID 141394885) is [bromo(difluoro)methyl] dihydrogen phosphate.
What is the SMILES notation for [bromo(difluoro)methyl] dihydrogen phosphate?
The canonical SMILES for [bromo(difluoro)methyl] dihydrogen phosphate is O=P(O)(O)OC(F)(F)Br.
What is the InChIKey of [bromo(difluoro)methyl] dihydrogen phosphate?
The InChIKey is DFBZYRITTKVGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/CH2BrF2O4P/c2-1(3,4)8-9(5,6)7/h(H2,5,6,7).
What are the key properties of [bromo(difluoro)methyl] dihydrogen phosphate?
[bromo(difluoro)methyl] dihydrogen phosphate has a molecular weight of 226.90 g/mol, XLogP of 1.04, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [bromo(difluoro)methyl] dihydrogen phosphate is sourced from PubChem (CID 141394885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).