oxo-phenyl-[2,2,2-trichloro-1-[(2,2,2-trifluoroacetyl)amino]ethyl]phosphanium;toluene

C17H15Cl3F3NO2P+ — CID 21179216

IUPACoxo-phenyl-[2,2,2-trichloro-1-[(2,2,2-trifluoroacetyl)amino]ethyl]phosphanium;toluene
SMILESCc1ccccc1.O=C(NC([P+](=O)c1ccccc1)C(Cl)(Cl)Cl)C(F)(F)F
InChIInChI=1S/C10H6Cl3F3NO2P.C7H8/c11-9(12,13)8(17-7(18)10(14,15)16)20(19)6-4-2-1-3-5-6;1-7-5-3-2-4-6-7/h1-5,8H;2-6H,1H3/p+1
InChIKeyPIDMMPBJAKQHID-UHFFFAOYSA-O
MW459.64 g/mol
LogP5.51
Rot. Bonds3

About oxo-phenyl-[2,2,2-trichloro-1-[(2,2,2-trifluoroacetyl)amino]ethyl]phosphanium;toluene

oxo-phenyl-[2,2,2-trichloro-1-[(2,2,2-trifluoroacetyl)amino]ethyl]phosphanium;toluene (PubChem CID 21179216) has the molecular formula C17H15Cl3F3NO2P+ and a molecular weight of 459.64 g/mol. Its IUPAC name is oxo-phenyl-[2,2,2-trichloro-1-[(2,2,2-trifluoroacetyl)amino]ethyl]phosphanium;toluene.

Molecular Properties

Compound Nameoxo-phenyl-[2,2,2-trichloro-1-[(2,2,2-trifluoroacetyl)amino]ethyl]phosphanium;toluene
PubChem CID21179216
Molecular FormulaC17H15Cl3F3NO2P+
Molecular Weight459.64 g/mol
Exact Mass457.99
IUPAC Nameoxo-phenyl-[2,2,2-trichloro-1-[(2,2,2-trifluoroacetyl)amino]ethyl]phosphanium;toluene
SMILESCc1ccccc1.O=C(NC([P+](=O)c1ccccc1)C(Cl)(Cl)Cl)C(F)(F)F
InChIInChI=1S/C10H6Cl3F3NO2P.C7H8/c11-9(12,13)8(17-7(18)10(14,15)16)20(19)6-4-2-1-3-5-6;1-7-5-3-2-4-6-7/h1-5,8H;2-6H,1H3/p+1
InChIKeyPIDMMPBJAKQHID-UHFFFAOYSA-O
XLogP5.51
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.64
LogP ≤ 55.51
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of oxo-phenyl-[2,2,2-trichloro-1-[(2,2,2-trifluoroacetyl)amino]ethyl]phosphanium;toluene?
The IUPAC name of oxo-phenyl-[2,2,2-trichloro-1-[(2,2,2-trifluoroacetyl)amino]ethyl]phosphanium;toluene (CID 21179216) is oxo-phenyl-[2,2,2-trichloro-1-[(2,2,2-trifluoroacetyl)amino]ethyl]phosphanium;toluene.
What is the SMILES notation for oxo-phenyl-[2,2,2-trichloro-1-[(2,2,2-trifluoroacetyl)amino]ethyl]phosphanium;toluene?
The canonical SMILES for oxo-phenyl-[2,2,2-trichloro-1-[(2,2,2-trifluoroacetyl)amino]ethyl]phosphanium;toluene is Cc1ccccc1.O=C(NC([P+](=O)c1ccccc1)C(Cl)(Cl)Cl)C(F)(F)F.
What is the InChIKey of oxo-phenyl-[2,2,2-trichloro-1-[(2,2,2-trifluoroacetyl)amino]ethyl]phosphanium;toluene?
The InChIKey is PIDMMPBJAKQHID-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H6Cl3F3NO2P.C7H8/c11-9(12,13)8(17-7(18)10(14,15)16)20(19)6-4-2-1-3-5-6;1-7-5-3-2-4-6-7/h1-5,8H;2-6H,1H3/p+1.
What are the key properties of oxo-phenyl-[2,2,2-trichloro-1-[(2,2,2-trifluoroacetyl)amino]ethyl]phosphanium;toluene?
oxo-phenyl-[2,2,2-trichloro-1-[(2,2,2-trifluoroacetyl)amino]ethyl]phosphanium;toluene has a molecular weight of 459.64 g/mol, XLogP of 5.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oxo-phenyl-[2,2,2-trichloro-1-[(2,2,2-trifluoroacetyl)amino]ethyl]phosphanium;toluene is sourced from PubChem (CID 21179216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).