1-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-4-(4-nitrophenyl)piperazine

C19H20FN3O2 — CID 95786387

IUPAC1-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-4-(4-nitrophenyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN([C@@H]3CCc4c(F)cccc43)CC2)cc1
InChIInChI=1S/C19H20FN3O2/c20-18-3-1-2-17-16(18)8-9-19(17)22-12-10-21(11-13-22)14-4-6-15(7-5-14)23(24)25/h1-7,19H,8-13H2/t19-/m1/s1
InChIKeyWYGREZHMTFYIHD-LJQANCHMSA-N
MW341.39 g/mol
LogP3.54
Rot. Bonds3

About 1-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-4-(4-nitrophenyl)piperazine

1-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-4-(4-nitrophenyl)piperazine (PubChem CID 95786387) has the molecular formula C19H20FN3O2 and a molecular weight of 341.39 g/mol. Its IUPAC name is 1-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-4-(4-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-4-(4-nitrophenyl)piperazine
PubChem CID95786387
Molecular FormulaC19H20FN3O2
Molecular Weight341.39 g/mol
Exact Mass341.15
IUPAC Name1-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-4-(4-nitrophenyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN([C@@H]3CCc4c(F)cccc43)CC2)cc1
InChIInChI=1S/C19H20FN3O2/c20-18-3-1-2-17-16(18)8-9-19(17)22-12-10-21(11-13-22)14-4-6-15(7-5-14)23(24)25/h1-7,19H,8-13H2/t19-/m1/s1
InChIKeyWYGREZHMTFYIHD-LJQANCHMSA-N
XLogP3.54
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-4-(4-nitrophenyl)piperazine?
The IUPAC name of 1-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-4-(4-nitrophenyl)piperazine (CID 95786387) is 1-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-4-(4-nitrophenyl)piperazine.
What is the SMILES notation for 1-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-4-(4-nitrophenyl)piperazine?
The canonical SMILES for 1-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-4-(4-nitrophenyl)piperazine is O=[N+]([O-])c1ccc(N2CCN([C@@H]3CCc4c(F)cccc43)CC2)cc1.
What is the InChIKey of 1-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-4-(4-nitrophenyl)piperazine?
The InChIKey is WYGREZHMTFYIHD-LJQANCHMSA-N. The full InChI is InChI=1S/C19H20FN3O2/c20-18-3-1-2-17-16(18)8-9-19(17)22-12-10-21(11-13-22)14-4-6-15(7-5-14)23(24)25/h1-7,19H,8-13H2/t19-/m1/s1.
What are the key properties of 1-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-4-(4-nitrophenyl)piperazine?
1-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-4-(4-nitrophenyl)piperazine has a molecular weight of 341.39 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-4-(4-nitrophenyl)piperazine is sourced from PubChem (CID 95786387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).