(1R)-1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-1-(4-chlorophenyl)-N-diphenylphosphorylmethanamine

C23H20ClF6NO4P2 — CID 135055735

IUPAC(1R)-1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-1-(4-chlorophenyl)-N-diphenylphosphorylmethanamine
SMILESO=P(N[C@@H](c1ccc(Cl)cc1)P(=O)(OCC(F)(F)F)OCC(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H20ClF6NO4P2/c24-18-13-11-17(12-14-18)21(37(33,34-15-22(25,26)27)35-16-23(28,29)30)31-36(32,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,21H,15-16H2,(H,31,32)/t21-/m1/s1
InChIKeyKLSDZCCLAGQFNU-OAQYLSRUSA-N
MW585.81 g/mol
LogP7.21
Rot. Bonds10

About (1R)-1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-1-(4-chlorophenyl)-N-diphenylphosphorylmethanamine

(1R)-1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-1-(4-chlorophenyl)-N-diphenylphosphorylmethanamine (PubChem CID 135055735) has the molecular formula C23H20ClF6NO4P2 and a molecular weight of 585.81 g/mol. Its IUPAC name is (1R)-1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-1-(4-chlorophenyl)-N-diphenylphosphorylmethanamine.

Molecular Properties

Compound Name(1R)-1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-1-(4-chlorophenyl)-N-diphenylphosphorylmethanamine
PubChem CID135055735
Molecular FormulaC23H20ClF6NO4P2
Molecular Weight585.81 g/mol
Exact Mass585.05
IUPAC Name(1R)-1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-1-(4-chlorophenyl)-N-diphenylphosphorylmethanamine
SMILESO=P(N[C@@H](c1ccc(Cl)cc1)P(=O)(OCC(F)(F)F)OCC(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H20ClF6NO4P2/c24-18-13-11-17(12-14-18)21(37(33,34-15-22(25,26)27)35-16-23(28,29)30)31-36(32,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,21H,15-16H2,(H,31,32)/t21-/m1/s1
InChIKeyKLSDZCCLAGQFNU-OAQYLSRUSA-N
XLogP7.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.81
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-1-(4-chlorophenyl)-N-diphenylphosphorylmethanamine?
The IUPAC name of (1R)-1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-1-(4-chlorophenyl)-N-diphenylphosphorylmethanamine (CID 135055735) is (1R)-1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-1-(4-chlorophenyl)-N-diphenylphosphorylmethanamine.
What is the SMILES notation for (1R)-1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-1-(4-chlorophenyl)-N-diphenylphosphorylmethanamine?
The canonical SMILES for (1R)-1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-1-(4-chlorophenyl)-N-diphenylphosphorylmethanamine is O=P(N[C@@H](c1ccc(Cl)cc1)P(=O)(OCC(F)(F)F)OCC(F)(F)F)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1R)-1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-1-(4-chlorophenyl)-N-diphenylphosphorylmethanamine?
The InChIKey is KLSDZCCLAGQFNU-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H20ClF6NO4P2/c24-18-13-11-17(12-14-18)21(37(33,34-15-22(25,26)27)35-16-23(28,29)30)31-36(32,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,21H,15-16H2,(H,31,32)/t21-/m1/s1.
What are the key properties of (1R)-1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-1-(4-chlorophenyl)-N-diphenylphosphorylmethanamine?
(1R)-1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-1-(4-chlorophenyl)-N-diphenylphosphorylmethanamine has a molecular weight of 585.81 g/mol, XLogP of 7.21, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-1-(4-chlorophenyl)-N-diphenylphosphorylmethanamine is sourced from PubChem (CID 135055735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).