N-[(2-bromo-1,1-difluoroethoxy)-ethoxyphosphinothioyl]methanamine

C5H11BrF2NO2PS — CID 91752180

IUPACN-[(2-bromo-1,1-difluoroethoxy)-ethoxyphosphinothioyl]methanamine
SMILESCCOP(=S)(NC)OC(F)(F)CBr
InChIInChI=1S/C5H11BrF2NO2PS/c1-3-10-12(13,9-2)11-5(7,8)4-6/h3-4H2,1-2H3,(H,9,13)
InChIKeyBFRDNBWHSGEKNI-UHFFFAOYSA-N
MW298.09 g/mol
LogP2.47
Rot. Bonds6

About N-[(2-bromo-1,1-difluoroethoxy)-ethoxyphosphinothioyl]methanamine

N-[(2-bromo-1,1-difluoroethoxy)-ethoxyphosphinothioyl]methanamine (PubChem CID 91752180) has the molecular formula C5H11BrF2NO2PS and a molecular weight of 298.09 g/mol. Its IUPAC name is N-[(2-bromo-1,1-difluoroethoxy)-ethoxyphosphinothioyl]methanamine.

Molecular Properties

Compound NameN-[(2-bromo-1,1-difluoroethoxy)-ethoxyphosphinothioyl]methanamine
PubChem CID91752180
Molecular FormulaC5H11BrF2NO2PS
Molecular Weight298.09 g/mol
Exact Mass296.94
IUPAC NameN-[(2-bromo-1,1-difluoroethoxy)-ethoxyphosphinothioyl]methanamine
SMILESCCOP(=S)(NC)OC(F)(F)CBr
InChIInChI=1S/C5H11BrF2NO2PS/c1-3-10-12(13,9-2)11-5(7,8)4-6/h3-4H2,1-2H3,(H,9,13)
InChIKeyBFRDNBWHSGEKNI-UHFFFAOYSA-N
XLogP2.47
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.09
LogP ≤ 52.47
H-Bond Donors ≤ 51
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 N-[(2-bromo-1,1-difluoroethoxy)-ethoxyphosphinothioyl]methanamine?
The IUPAC name of N-[(2-bromo-1,1-difluoroethoxy)-ethoxyphosphinothioyl]methanamine (CID 91752180) is N-[(2-bromo-1,1-difluoroethoxy)-ethoxyphosphinothioyl]methanamine.
What is the SMILES notation for N-[(2-bromo-1,1-difluoroethoxy)-ethoxyphosphinothioyl]methanamine?
The canonical SMILES for N-[(2-bromo-1,1-difluoroethoxy)-ethoxyphosphinothioyl]methanamine is CCOP(=S)(NC)OC(F)(F)CBr.
What is the InChIKey of N-[(2-bromo-1,1-difluoroethoxy)-ethoxyphosphinothioyl]methanamine?
The InChIKey is BFRDNBWHSGEKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11BrF2NO2PS/c1-3-10-12(13,9-2)11-5(7,8)4-6/h3-4H2,1-2H3,(H,9,13).
What are the key properties of N-[(2-bromo-1,1-difluoroethoxy)-ethoxyphosphinothioyl]methanamine?
N-[(2-bromo-1,1-difluoroethoxy)-ethoxyphosphinothioyl]methanamine has a molecular weight of 298.09 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-1,1-difluoroethoxy)-ethoxyphosphinothioyl]methanamine is sourced from PubChem (CID 91752180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).