1-benzhydryl-4-(4-fluoro-2-nitrophenyl)piperazine

C23H22FN3O2 — CID 9186905

IUPAC1-benzhydryl-4-(4-fluoro-2-nitrophenyl)piperazine
SMILESO=[N+]([O-])c1cc(F)ccc1N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C23H22FN3O2/c24-20-11-12-21(22(17-20)27(28)29)25-13-15-26(16-14-25)23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,17,23H,13-16H2
InChIKeyBBEPHUROVQGECV-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.65
Rot. Bonds5

About 1-benzhydryl-4-(4-fluoro-2-nitrophenyl)piperazine

1-benzhydryl-4-(4-fluoro-2-nitrophenyl)piperazine (PubChem CID 9186905) has the molecular formula C23H22FN3O2 and a molecular weight of 391.45 g/mol. Its IUPAC name is 1-benzhydryl-4-(4-fluoro-2-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-benzhydryl-4-(4-fluoro-2-nitrophenyl)piperazine
PubChem CID9186905
Molecular FormulaC23H22FN3O2
Molecular Weight391.45 g/mol
Exact Mass391.17
IUPAC Name1-benzhydryl-4-(4-fluoro-2-nitrophenyl)piperazine
SMILESO=[N+]([O-])c1cc(F)ccc1N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C23H22FN3O2/c24-20-11-12-21(22(17-20)27(28)29)25-13-15-26(16-14-25)23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,17,23H,13-16H2
InChIKeyBBEPHUROVQGECV-UHFFFAOYSA-N
XLogP4.65
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzhydryl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 51542129
4-(4-benzhydrylpiperazin-1-yl)-3-nitrobenzamide
CID 5212328
4-(4-fluoro-2-nitrophenyl)thiomorpholine
CID 52679103
1-(4-fluoro-2-nitrophenyl)piperazine
CID 2737435
1-(4-fluoro-2-nitrophenyl)-4-(2-phenoxyethyl)piperazine
CID 18190430
1-(4-fluoro-2-nitrophenyl)-4-(2-fluorophenyl)sulfonylpiperazine
CID 9111606
1-(4-fluoro-2-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine
CID 78805462
3-(4-benzhydrylpiperazin-1-yl)-4-nitrobenzohydrazide
CID 142948725
1-(azetidin-3-yl)-4-(4-fluoro-2-nitrophenyl)piperazine
CID 66203741
2-[1-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethyl]-1,3-thiazole
CID 133476537
1-(4-fluoro-2-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine
CID 26451032
1-(4-fluoro-2-nitrophenyl)piperidine-4-carbaldehyde
CID 62662917

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-4-(4-fluoro-2-nitrophenyl)piperazine?
The IUPAC name of 1-benzhydryl-4-(4-fluoro-2-nitrophenyl)piperazine (CID 9186905) is 1-benzhydryl-4-(4-fluoro-2-nitrophenyl)piperazine.
What is the SMILES notation for 1-benzhydryl-4-(4-fluoro-2-nitrophenyl)piperazine?
The canonical SMILES for 1-benzhydryl-4-(4-fluoro-2-nitrophenyl)piperazine is O=[N+]([O-])c1cc(F)ccc1N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-benzhydryl-4-(4-fluoro-2-nitrophenyl)piperazine?
The InChIKey is BBEPHUROVQGECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O2/c24-20-11-12-21(22(17-20)27(28)29)25-13-15-26(16-14-25)23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,17,23H,13-16H2.
What are the key properties of 1-benzhydryl-4-(4-fluoro-2-nitrophenyl)piperazine?
1-benzhydryl-4-(4-fluoro-2-nitrophenyl)piperazine has a molecular weight of 391.45 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-4-(4-fluoro-2-nitrophenyl)piperazine is sourced from PubChem (CID 9186905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).