2-[1-(2-fluorophenyl)-2-nitroethyl]-1,3-diphenyl-1,3,2λ5-diazaphosphinane 2-oxide

C23H23FN3O3P — CID 134272261

IUPAC2-[1-(2-fluorophenyl)-2-nitroethyl]-1,3-diphenyl-1,3,2λ5-diazaphosphinane 2-oxide
SMILESO=[N+]([O-])CC(c1ccccc1F)P1(=O)N(c2ccccc2)CCCN1c1ccccc1
InChIInChI=1S/C23H23FN3O3P/c24-22-15-8-7-14-21(22)23(18-27(28)29)31(30)25(19-10-3-1-4-11-19)16-9-17-26(31)20-12-5-2-6-13-20/h1-8,10-15,23H,9,16-18H2
InChIKeyVLAKUHAIZQRRFE-UHFFFAOYSA-N
MW439.43 g/mol
LogP5.75
Rot. Bonds6

About 2-[1-(2-fluorophenyl)-2-nitroethyl]-1,3-diphenyl-1,3,2λ5-diazaphosphinane 2-oxide

2-[1-(2-fluorophenyl)-2-nitroethyl]-1,3-diphenyl-1,3,2λ5-diazaphosphinane 2-oxide (PubChem CID 134272261) has the molecular formula C23H23FN3O3P and a molecular weight of 439.43 g/mol. Its IUPAC name is 2-[1-(2-fluorophenyl)-2-nitroethyl]-1,3-diphenyl-1,3,2λ5-diazaphosphinane 2-oxide.

Molecular Properties

Compound Name2-[1-(2-fluorophenyl)-2-nitroethyl]-1,3-diphenyl-1,3,2λ5-diazaphosphinane 2-oxide
PubChem CID134272261
Molecular FormulaC23H23FN3O3P
Molecular Weight439.43 g/mol
Exact Mass439.15
IUPAC Name2-[1-(2-fluorophenyl)-2-nitroethyl]-1,3-diphenyl-1,3,2λ5-diazaphosphinane 2-oxide
SMILESO=[N+]([O-])CC(c1ccccc1F)P1(=O)N(c2ccccc2)CCCN1c1ccccc1
InChIInChI=1S/C23H23FN3O3P/c24-22-15-8-7-14-21(22)23(18-27(28)29)31(30)25(19-10-3-1-4-11-19)16-9-17-26(31)20-12-5-2-6-13-20/h1-8,10-15,23H,9,16-18H2
InChIKeyVLAKUHAIZQRRFE-UHFFFAOYSA-N
XLogP5.75
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.43
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-fluorophenyl)-2-nitroethyl]-1,3-diphenyl-1,3,2λ5-diazaphosphinane 2-oxide?
The IUPAC name of 2-[1-(2-fluorophenyl)-2-nitroethyl]-1,3-diphenyl-1,3,2λ5-diazaphosphinane 2-oxide (CID 134272261) is 2-[1-(2-fluorophenyl)-2-nitroethyl]-1,3-diphenyl-1,3,2λ5-diazaphosphinane 2-oxide.
What is the SMILES notation for 2-[1-(2-fluorophenyl)-2-nitroethyl]-1,3-diphenyl-1,3,2λ5-diazaphosphinane 2-oxide?
The canonical SMILES for 2-[1-(2-fluorophenyl)-2-nitroethyl]-1,3-diphenyl-1,3,2λ5-diazaphosphinane 2-oxide is O=[N+]([O-])CC(c1ccccc1F)P1(=O)N(c2ccccc2)CCCN1c1ccccc1.
What is the InChIKey of 2-[1-(2-fluorophenyl)-2-nitroethyl]-1,3-diphenyl-1,3,2λ5-diazaphosphinane 2-oxide?
The InChIKey is VLAKUHAIZQRRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN3O3P/c24-22-15-8-7-14-21(22)23(18-27(28)29)31(30)25(19-10-3-1-4-11-19)16-9-17-26(31)20-12-5-2-6-13-20/h1-8,10-15,23H,9,16-18H2.
What are the key properties of 2-[1-(2-fluorophenyl)-2-nitroethyl]-1,3-diphenyl-1,3,2λ5-diazaphosphinane 2-oxide?
2-[1-(2-fluorophenyl)-2-nitroethyl]-1,3-diphenyl-1,3,2λ5-diazaphosphinane 2-oxide has a molecular weight of 439.43 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-fluorophenyl)-2-nitroethyl]-1,3-diphenyl-1,3,2λ5-diazaphosphinane 2-oxide is sourced from PubChem (CID 134272261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).