N-benzyl-1-diphenoxyphosphoryl-1-(4-fluorophenyl)methanamine

C26H23FNO3P — CID 3777301

IUPACN-benzyl-1-diphenoxyphosphoryl-1-(4-fluorophenyl)methanamine
SMILESO=P(Oc1ccccc1)(Oc1ccccc1)C(NCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C26H23FNO3P/c27-23-18-16-22(17-19-23)26(28-20-21-10-4-1-5-11-21)32(29,30-24-12-6-2-7-13-24)31-25-14-8-3-9-15-25/h1-19,26,28H,20H2
InChIKeyISPYDUOLRBHRMZ-UHFFFAOYSA-N
MW447.45 g/mol
LogP6.97
Rot. Bonds9

About N-benzyl-1-diphenoxyphosphoryl-1-(4-fluorophenyl)methanamine

N-benzyl-1-diphenoxyphosphoryl-1-(4-fluorophenyl)methanamine (PubChem CID 3777301) has the molecular formula C26H23FNO3P and a molecular weight of 447.45 g/mol. Its IUPAC name is N-benzyl-1-diphenoxyphosphoryl-1-(4-fluorophenyl)methanamine.

Molecular Properties

Compound NameN-benzyl-1-diphenoxyphosphoryl-1-(4-fluorophenyl)methanamine
PubChem CID3777301
Molecular FormulaC26H23FNO3P
Molecular Weight447.45 g/mol
Exact Mass447.14
IUPAC NameN-benzyl-1-diphenoxyphosphoryl-1-(4-fluorophenyl)methanamine
SMILESO=P(Oc1ccccc1)(Oc1ccccc1)C(NCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C26H23FNO3P/c27-23-18-16-22(17-19-23)26(28-20-21-10-4-1-5-11-21)32(29,30-24-12-6-2-7-13-24)31-25-14-8-3-9-15-25/h1-19,26,28H,20H2
InChIKeyISPYDUOLRBHRMZ-UHFFFAOYSA-N
XLogP6.97
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.45
LogP ≤ 56.97
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 N-benzyl-1-diphenoxyphosphoryl-1-(4-fluorophenyl)methanamine?
The IUPAC name of N-benzyl-1-diphenoxyphosphoryl-1-(4-fluorophenyl)methanamine (CID 3777301) is N-benzyl-1-diphenoxyphosphoryl-1-(4-fluorophenyl)methanamine.
What is the SMILES notation for N-benzyl-1-diphenoxyphosphoryl-1-(4-fluorophenyl)methanamine?
The canonical SMILES for N-benzyl-1-diphenoxyphosphoryl-1-(4-fluorophenyl)methanamine is O=P(Oc1ccccc1)(Oc1ccccc1)C(NCc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of N-benzyl-1-diphenoxyphosphoryl-1-(4-fluorophenyl)methanamine?
The InChIKey is ISPYDUOLRBHRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FNO3P/c27-23-18-16-22(17-19-23)26(28-20-21-10-4-1-5-11-21)32(29,30-24-12-6-2-7-13-24)31-25-14-8-3-9-15-25/h1-19,26,28H,20H2.
What are the key properties of N-benzyl-1-diphenoxyphosphoryl-1-(4-fluorophenyl)methanamine?
N-benzyl-1-diphenoxyphosphoryl-1-(4-fluorophenyl)methanamine has a molecular weight of 447.45 g/mol, XLogP of 6.97, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-diphenoxyphosphoryl-1-(4-fluorophenyl)methanamine is sourced from PubChem (CID 3777301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).