N-(1-diphenylphosphoryl-2,2,2-trifluoroethyl)-1-phenylmethanimine

C21H17F3NOP — CID 2831250

IUPACN-(1-diphenylphosphoryl-2,2,2-trifluoroethyl)-1-phenylmethanimine
SMILESO=P(c1ccccc1)(c1ccccc1)C(N=Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C21H17F3NOP/c22-21(23,24)20(25-16-17-10-4-1-5-11-17)27(26,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16,20H
InChIKeyMGMQZTWCGXTNGM-UHFFFAOYSA-N
MW387.34 g/mol
LogP5.01
Rot. Bonds5

About N-(1-diphenylphosphoryl-2,2,2-trifluoroethyl)-1-phenylmethanimine

N-(1-diphenylphosphoryl-2,2,2-trifluoroethyl)-1-phenylmethanimine (PubChem CID 2831250) has the molecular formula C21H17F3NOP and a molecular weight of 387.34 g/mol. Its IUPAC name is N-(1-diphenylphosphoryl-2,2,2-trifluoroethyl)-1-phenylmethanimine.

Molecular Properties

Compound NameN-(1-diphenylphosphoryl-2,2,2-trifluoroethyl)-1-phenylmethanimine
PubChem CID2831250
Molecular FormulaC21H17F3NOP
Molecular Weight387.34 g/mol
Exact Mass387.10
IUPAC NameN-(1-diphenylphosphoryl-2,2,2-trifluoroethyl)-1-phenylmethanimine
SMILESO=P(c1ccccc1)(c1ccccc1)C(N=Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C21H17F3NOP/c22-21(23,24)20(25-16-17-10-4-1-5-11-17)27(26,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16,20H
InChIKeyMGMQZTWCGXTNGM-UHFFFAOYSA-N
XLogP5.01
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.34
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-diphenylphosphoryl-2,2,2-trifluoroethyl)-1-phenylmethanimine?
The IUPAC name of N-(1-diphenylphosphoryl-2,2,2-trifluoroethyl)-1-phenylmethanimine (CID 2831250) is N-(1-diphenylphosphoryl-2,2,2-trifluoroethyl)-1-phenylmethanimine.
What is the SMILES notation for N-(1-diphenylphosphoryl-2,2,2-trifluoroethyl)-1-phenylmethanimine?
The canonical SMILES for N-(1-diphenylphosphoryl-2,2,2-trifluoroethyl)-1-phenylmethanimine is O=P(c1ccccc1)(c1ccccc1)C(N=Cc1ccccc1)C(F)(F)F.
What is the InChIKey of N-(1-diphenylphosphoryl-2,2,2-trifluoroethyl)-1-phenylmethanimine?
The InChIKey is MGMQZTWCGXTNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3NOP/c22-21(23,24)20(25-16-17-10-4-1-5-11-17)27(26,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16,20H.
What are the key properties of N-(1-diphenylphosphoryl-2,2,2-trifluoroethyl)-1-phenylmethanimine?
N-(1-diphenylphosphoryl-2,2,2-trifluoroethyl)-1-phenylmethanimine has a molecular weight of 387.34 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-diphenylphosphoryl-2,2,2-trifluoroethyl)-1-phenylmethanimine is sourced from PubChem (CID 2831250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).