benzyl(propan-2-yl)azanium;methoxy-[(2,2,2-trichloroacetyl)amino]phosphinate

C13H20Cl3N2O4P — CID 139073451

IUPACbenzyl(propan-2-yl)azanium;methoxy-[(2,2,2-trichloroacetyl)amino]phosphinate
SMILESCC(C)[NH2+]Cc1ccccc1.COP(=O)([O-])NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C10H15N.C3H5Cl3NO4P/c1-9(2)11-8-10-6-4-3-5-7-10;1-11-12(9,10)7-2(8)3(4,5)6/h3-7,9,11H,8H2,1-2H3;1H3,(H2,7,8,9,10)
InChIKeyMMDSRZQUUDMKGB-UHFFFAOYSA-N
MW405.65 g/mol
LogP1.75
Rot. Bonds5

About benzyl(propan-2-yl)azanium;methoxy-[(2,2,2-trichloroacetyl)amino]phosphinate

benzyl(propan-2-yl)azanium;methoxy-[(2,2,2-trichloroacetyl)amino]phosphinate (PubChem CID 139073451) has the molecular formula C13H20Cl3N2O4P and a molecular weight of 405.65 g/mol. Its IUPAC name is benzyl(propan-2-yl)azanium;methoxy-[(2,2,2-trichloroacetyl)amino]phosphinate.

Molecular Properties

Compound Namebenzyl(propan-2-yl)azanium;methoxy-[(2,2,2-trichloroacetyl)amino]phosphinate
PubChem CID139073451
Molecular FormulaC13H20Cl3N2O4P
Molecular Weight405.65 g/mol
Exact Mass404.02
IUPAC Namebenzyl(propan-2-yl)azanium;methoxy-[(2,2,2-trichloroacetyl)amino]phosphinate
SMILESCC(C)[NH2+]Cc1ccccc1.COP(=O)([O-])NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C10H15N.C3H5Cl3NO4P/c1-9(2)11-8-10-6-4-3-5-7-10;1-11-12(9,10)7-2(8)3(4,5)6/h3-7,9,11H,8H2,1-2H3;1H3,(H2,7,8,9,10)
InChIKeyMMDSRZQUUDMKGB-UHFFFAOYSA-N
XLogP1.75
TPSA95.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.65
LogP ≤ 51.75
H-Bond Donors ≤ 52
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

tetraphenylphosphanium;2,2,2-trichloro-N-dimethoxyphosphorylacetamide
CID 126957728
benzyl-[(1S)-2,2,2-trichloro-1-(2-methylpropanoylamino)ethyl]azanium
CID 7024507
benzyl-[(1R)-1-[[(1R)-1-(benzylazaniumyl)-2,2,2-trichloroethyl]carbamoylamino]-2,2,2-trichloroethyl]azanium
CID 7037245
benzyl-[(2S)-1-(4-tert-butylanilino)-1-oxopropan-2-yl]azanium
CID 2533830
methyl 2-chloro-4-phenylmethoxybutanoate
CID 121009270
propan-2-yl-[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium
CID 7322574
3-methoxypropyl-[(1S)-2,2,2-trichloro-1-[(2-phenylacetyl)amino]ethyl]azanium
CID 2129895
(2R)-2-(benzylazaniumyl)-4-(5-chloro-2-methoxyanilino)-4-oxobutanoate
CID 7125627
azane;methyl (2R)-2-chloro-3-phenylpropanoate
CID 135340026
benzyl-[2,2,2-tribromo-1-[(4-methylbenzoyl)amino]ethyl]azanium
CID 4225844
benzyl-[2,2,2-trichloro-1-[(2-chlorophenyl)methoxycarbonylamino]ethyl]azanium
CID 3468159
benzyl-[(2S)-butan-2-yl]azanium
CID 2462862

Frequently Asked Questions

What is the IUPAC name of benzyl(propan-2-yl)azanium;methoxy-[(2,2,2-trichloroacetyl)amino]phosphinate?
The IUPAC name of benzyl(propan-2-yl)azanium;methoxy-[(2,2,2-trichloroacetyl)amino]phosphinate (CID 139073451) is benzyl(propan-2-yl)azanium;methoxy-[(2,2,2-trichloroacetyl)amino]phosphinate.
What is the SMILES notation for benzyl(propan-2-yl)azanium;methoxy-[(2,2,2-trichloroacetyl)amino]phosphinate?
The canonical SMILES for benzyl(propan-2-yl)azanium;methoxy-[(2,2,2-trichloroacetyl)amino]phosphinate is CC(C)[NH2+]Cc1ccccc1.COP(=O)([O-])NC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of benzyl(propan-2-yl)azanium;methoxy-[(2,2,2-trichloroacetyl)amino]phosphinate?
The InChIKey is MMDSRZQUUDMKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N.C3H5Cl3NO4P/c1-9(2)11-8-10-6-4-3-5-7-10;1-11-12(9,10)7-2(8)3(4,5)6/h3-7,9,11H,8H2,1-2H3;1H3,(H2,7,8,9,10).
What are the key properties of benzyl(propan-2-yl)azanium;methoxy-[(2,2,2-trichloroacetyl)amino]phosphinate?
benzyl(propan-2-yl)azanium;methoxy-[(2,2,2-trichloroacetyl)amino]phosphinate has a molecular weight of 405.65 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(propan-2-yl)azanium;methoxy-[(2,2,2-trichloroacetyl)amino]phosphinate is sourced from PubChem (CID 139073451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).