1-bis(2-fluorophenoxy)phosphoryl-4-(4-nitrophenyl)piperazine

C22H20F2N3O5P — CID 56690589

IUPAC1-bis(2-fluorophenoxy)phosphoryl-4-(4-nitrophenyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(P(=O)(Oc3ccccc3F)Oc3ccccc3F)CC2)cc1
InChIInChI=1S/C22H20F2N3O5P/c23-19-5-1-3-7-21(19)31-33(30,32-22-8-4-2-6-20(22)24)26-15-13-25(14-16-26)17-9-11-18(12-10-17)27(28)29/h1-12H,13-16H2
InChIKeyIWLMDCVGKKPNNV-UHFFFAOYSA-N
MW475.39 g/mol
LogP5.26
Rot. Bonds7

About 1-bis(2-fluorophenoxy)phosphoryl-4-(4-nitrophenyl)piperazine

1-bis(2-fluorophenoxy)phosphoryl-4-(4-nitrophenyl)piperazine (PubChem CID 56690589) has the molecular formula C22H20F2N3O5P and a molecular weight of 475.39 g/mol. Its IUPAC name is 1-bis(2-fluorophenoxy)phosphoryl-4-(4-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-bis(2-fluorophenoxy)phosphoryl-4-(4-nitrophenyl)piperazine
PubChem CID56690589
Molecular FormulaC22H20F2N3O5P
Molecular Weight475.39 g/mol
Exact Mass475.11
IUPAC Name1-bis(2-fluorophenoxy)phosphoryl-4-(4-nitrophenyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(P(=O)(Oc3ccccc3F)Oc3ccccc3F)CC2)cc1
InChIInChI=1S/C22H20F2N3O5P/c23-19-5-1-3-7-21(19)31-33(30,32-22-8-4-2-6-20(22)24)26-15-13-25(14-16-26)17-9-11-18(12-10-17)27(28)29/h1-12H,13-16H2
InChIKeyIWLMDCVGKKPNNV-UHFFFAOYSA-N
XLogP5.26
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.39
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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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Related Compounds

1-(2-fluorophenyl)-4-(4-nitrophenyl)piperazine
CID 3124723
2-fluoro-6-[4-(4-nitrophenyl)piperazin-1-yl]benzonitrile
CID 33482416
2-fluoro-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 2906400
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
1-(4-fluorophenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 1068502
(2,6-dimethoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3777352
3-(2-fluorophenyl)-2-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 110301268
1-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-4-(4-nitrophenyl)piperazine
CID 95786387
2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine
CID 28913887
(3,5-difluorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 9160956
N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-2-(4-nitrophenoxy)acetamide
CID 2959437
1-(2,2-diphenylethyl)-4-(4-nitrophenyl)piperazine
CID 2845900

Frequently Asked Questions

What is the IUPAC name of 1-bis(2-fluorophenoxy)phosphoryl-4-(4-nitrophenyl)piperazine?
The IUPAC name of 1-bis(2-fluorophenoxy)phosphoryl-4-(4-nitrophenyl)piperazine (CID 56690589) is 1-bis(2-fluorophenoxy)phosphoryl-4-(4-nitrophenyl)piperazine.
What is the SMILES notation for 1-bis(2-fluorophenoxy)phosphoryl-4-(4-nitrophenyl)piperazine?
The canonical SMILES for 1-bis(2-fluorophenoxy)phosphoryl-4-(4-nitrophenyl)piperazine is O=[N+]([O-])c1ccc(N2CCN(P(=O)(Oc3ccccc3F)Oc3ccccc3F)CC2)cc1.
What is the InChIKey of 1-bis(2-fluorophenoxy)phosphoryl-4-(4-nitrophenyl)piperazine?
The InChIKey is IWLMDCVGKKPNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N3O5P/c23-19-5-1-3-7-21(19)31-33(30,32-22-8-4-2-6-20(22)24)26-15-13-25(14-16-26)17-9-11-18(12-10-17)27(28)29/h1-12H,13-16H2.
What are the key properties of 1-bis(2-fluorophenoxy)phosphoryl-4-(4-nitrophenyl)piperazine?
1-bis(2-fluorophenoxy)phosphoryl-4-(4-nitrophenyl)piperazine has a molecular weight of 475.39 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bis(2-fluorophenoxy)phosphoryl-4-(4-nitrophenyl)piperazine is sourced from PubChem (CID 56690589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).