1-(5-bromo-4-fluoro-2-nitrophenyl)-2-phenylpyrrolidine

C16H14BrFN2O2 — CID 118141821

IUPAC1-(5-bromo-4-fluoro-2-nitrophenyl)-2-phenylpyrrolidine
SMILESO=[N+]([O-])c1cc(F)c(Br)cc1N1CCCC1c1ccccc1
InChIInChI=1S/C16H14BrFN2O2/c17-12-9-15(16(20(21)22)10-13(12)18)19-8-4-7-14(19)11-5-2-1-3-6-11/h1-3,5-6,9-10,14H,4,7-8H2
InChIKeyREEZHACTNNFPGY-UHFFFAOYSA-N
MW365.20 g/mol
LogP4.84
Rot. Bonds3

About 1-(5-bromo-4-fluoro-2-nitrophenyl)-2-phenylpyrrolidine

1-(5-bromo-4-fluoro-2-nitrophenyl)-2-phenylpyrrolidine (PubChem CID 118141821) has the molecular formula C16H14BrFN2O2 and a molecular weight of 365.20 g/mol. Its IUPAC name is 1-(5-bromo-4-fluoro-2-nitrophenyl)-2-phenylpyrrolidine.

Molecular Properties

Compound Name1-(5-bromo-4-fluoro-2-nitrophenyl)-2-phenylpyrrolidine
PubChem CID118141821
Molecular FormulaC16H14BrFN2O2
Molecular Weight365.20 g/mol
Exact Mass364.02
IUPAC Name1-(5-bromo-4-fluoro-2-nitrophenyl)-2-phenylpyrrolidine
SMILESO=[N+]([O-])c1cc(F)c(Br)cc1N1CCCC1c1ccccc1
InChIInChI=1S/C16H14BrFN2O2/c17-12-9-15(16(20(21)22)10-13(12)18)19-8-4-7-14(19)11-5-2-1-3-6-11/h1-3,5-6,9-10,14H,4,7-8H2
InChIKeyREEZHACTNNFPGY-UHFFFAOYSA-N
XLogP4.84
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.20
LogP ≤ 54.84
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-fluoro-2-nitrophenyl)-2-phenylpyrrolidine?
The IUPAC name of 1-(5-bromo-4-fluoro-2-nitrophenyl)-2-phenylpyrrolidine (CID 118141821) is 1-(5-bromo-4-fluoro-2-nitrophenyl)-2-phenylpyrrolidine.
What is the SMILES notation for 1-(5-bromo-4-fluoro-2-nitrophenyl)-2-phenylpyrrolidine?
The canonical SMILES for 1-(5-bromo-4-fluoro-2-nitrophenyl)-2-phenylpyrrolidine is O=[N+]([O-])c1cc(F)c(Br)cc1N1CCCC1c1ccccc1.
What is the InChIKey of 1-(5-bromo-4-fluoro-2-nitrophenyl)-2-phenylpyrrolidine?
The InChIKey is REEZHACTNNFPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2O2/c17-12-9-15(16(20(21)22)10-13(12)18)19-8-4-7-14(19)11-5-2-1-3-6-11/h1-3,5-6,9-10,14H,4,7-8H2.
What are the key properties of 1-(5-bromo-4-fluoro-2-nitrophenyl)-2-phenylpyrrolidine?
1-(5-bromo-4-fluoro-2-nitrophenyl)-2-phenylpyrrolidine has a molecular weight of 365.20 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-fluoro-2-nitrophenyl)-2-phenylpyrrolidine is sourced from PubChem (CID 118141821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).