[1-(5-bromo-4-fluoro-2-nitrophenyl)-4-methoxypiperidin-2-yl]methanamine

C13H17BrFN3O3 — CID 116739598

IUPAC[1-(5-bromo-4-fluoro-2-nitrophenyl)-4-methoxypiperidin-2-yl]methanamine
SMILESCOC1CCN(c2cc(Br)c(F)cc2[N+](=O)[O-])C(CN)C1
InChIInChI=1S/C13H17BrFN3O3/c1-21-9-2-3-17(8(4-9)7-16)12-5-10(14)11(15)6-13(12)18(19)20/h5-6,8-9H,2-4,7,16H2,1H3
InChIKeyZZSVJDJCUPBZSH-UHFFFAOYSA-N
MW362.20 g/mol
LogP2.44
Rot. Bonds4

About [1-(5-bromo-4-fluoro-2-nitrophenyl)-4-methoxypiperidin-2-yl]methanamine

[1-(5-bromo-4-fluoro-2-nitrophenyl)-4-methoxypiperidin-2-yl]methanamine (PubChem CID 116739598) has the molecular formula C13H17BrFN3O3 and a molecular weight of 362.20 g/mol. Its IUPAC name is [1-(5-bromo-4-fluoro-2-nitrophenyl)-4-methoxypiperidin-2-yl]methanamine.

Molecular Properties

Compound Name[1-(5-bromo-4-fluoro-2-nitrophenyl)-4-methoxypiperidin-2-yl]methanamine
PubChem CID116739598
Molecular FormulaC13H17BrFN3O3
Molecular Weight362.20 g/mol
Exact Mass361.04
IUPAC Name[1-(5-bromo-4-fluoro-2-nitrophenyl)-4-methoxypiperidin-2-yl]methanamine
SMILESCOC1CCN(c2cc(Br)c(F)cc2[N+](=O)[O-])C(CN)C1
InChIInChI=1S/C13H17BrFN3O3/c1-21-9-2-3-17(8(4-9)7-16)12-5-10(14)11(15)6-13(12)18(19)20/h5-6,8-9H,2-4,7,16H2,1H3
InChIKeyZZSVJDJCUPBZSH-UHFFFAOYSA-N
XLogP2.44
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.20
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-4-methoxypiperidin-2-yl]methanamine?
The IUPAC name of [1-(5-bromo-4-fluoro-2-nitrophenyl)-4-methoxypiperidin-2-yl]methanamine (CID 116739598) is [1-(5-bromo-4-fluoro-2-nitrophenyl)-4-methoxypiperidin-2-yl]methanamine.
What is the SMILES notation for [1-(5-bromo-4-fluoro-2-nitrophenyl)-4-methoxypiperidin-2-yl]methanamine?
The canonical SMILES for [1-(5-bromo-4-fluoro-2-nitrophenyl)-4-methoxypiperidin-2-yl]methanamine is COC1CCN(c2cc(Br)c(F)cc2[N+](=O)[O-])C(CN)C1.
What is the InChIKey of [1-(5-bromo-4-fluoro-2-nitrophenyl)-4-methoxypiperidin-2-yl]methanamine?
The InChIKey is ZZSVJDJCUPBZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFN3O3/c1-21-9-2-3-17(8(4-9)7-16)12-5-10(14)11(15)6-13(12)18(19)20/h5-6,8-9H,2-4,7,16H2,1H3.
What are the key properties of [1-(5-bromo-4-fluoro-2-nitrophenyl)-4-methoxypiperidin-2-yl]methanamine?
[1-(5-bromo-4-fluoro-2-nitrophenyl)-4-methoxypiperidin-2-yl]methanamine has a molecular weight of 362.20 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-bromo-4-fluoro-2-nitrophenyl)-4-methoxypiperidin-2-yl]methanamine is sourced from PubChem (CID 116739598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).