1-[1-(6-bromo-2-fluoro-3-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine

C17H24BrFN4O3 — CID 155239876

IUPAC1-[1-(6-bromo-2-fluoro-3-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine
SMILESCOc1c([N+](=O)[O-])cc(Br)c(N2CCC(N3CCN(C)CC3)CC2)c1F
InChIInChI=1S/C17H24BrFN4O3/c1-20-7-9-21(10-8-20)12-3-5-22(6-4-12)16-13(18)11-14(23(24)25)17(26-2)15(16)19/h11-12H,3-10H2,1-2H3
InChIKeyMGRNNYDKEZLULW-UHFFFAOYSA-N
MW431.31 g/mol
LogP2.72
Rot. Bonds4

About 1-[1-(6-bromo-2-fluoro-3-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine

1-[1-(6-bromo-2-fluoro-3-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine (PubChem CID 155239876) has the molecular formula C17H24BrFN4O3 and a molecular weight of 431.31 g/mol. Its IUPAC name is 1-[1-(6-bromo-2-fluoro-3-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[1-(6-bromo-2-fluoro-3-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine
PubChem CID155239876
Molecular FormulaC17H24BrFN4O3
Molecular Weight431.31 g/mol
Exact Mass430.10
IUPAC Name1-[1-(6-bromo-2-fluoro-3-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine
SMILESCOc1c([N+](=O)[O-])cc(Br)c(N2CCC(N3CCN(C)CC3)CC2)c1F
InChIInChI=1S/C17H24BrFN4O3/c1-20-7-9-21(10-8-20)12-3-5-22(6-4-12)16-13(18)11-14(23(24)25)17(26-2)15(16)19/h11-12H,3-10H2,1-2H3
InChIKeyMGRNNYDKEZLULW-UHFFFAOYSA-N
XLogP2.72
TPSA62.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.31
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[1-(3-bromo-6-methoxy-5-nitro-2-pyridinyl)piperidin-4-yl]-4-methylpiperazine
CID 166872823
5-ethyl-3-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline
CID 155240094
1-bromo-2,3-difluoro-4-methoxy-5-nitrobenzene
CID 99770301
1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine
CID 163617744
1-[1-[2-methoxy-4-nitro-5-(oxan-4-yl)phenyl]piperidin-4-yl]-4-methylpiperazine
CID 166710961
ethane;5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine;methane
CID 167595027
1-[1-[2-ethenyl-4-nitro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]-4-methylpiperazine
CID 166872879
2,4-difluoro-3-(4-methylpiperazin-1-yl)-6-nitroaniline
CID 18792757
1-(5-bromo-2-fluoro-4-nitrophenyl)-4-methylpiperazine
CID 4166671
6-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-nitrophenyl]hex-5-yn-1-ol
CID 174174595
2-bromo-4-fluoro-3-(4-methylpiperazin-1-yl)-6-nitroaniline
CID 4917904
1-[2-fluoro-3-methoxy-6-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-one
CID 168838639

Frequently Asked Questions

What is the IUPAC name of 1-[1-(6-bromo-2-fluoro-3-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine?
The IUPAC name of 1-[1-(6-bromo-2-fluoro-3-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine (CID 155239876) is 1-[1-(6-bromo-2-fluoro-3-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine.
What is the SMILES notation for 1-[1-(6-bromo-2-fluoro-3-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine?
The canonical SMILES for 1-[1-(6-bromo-2-fluoro-3-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine is COc1c([N+](=O)[O-])cc(Br)c(N2CCC(N3CCN(C)CC3)CC2)c1F.
What is the InChIKey of 1-[1-(6-bromo-2-fluoro-3-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine?
The InChIKey is MGRNNYDKEZLULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrFN4O3/c1-20-7-9-21(10-8-20)12-3-5-22(6-4-12)16-13(18)11-14(23(24)25)17(26-2)15(16)19/h11-12H,3-10H2,1-2H3.
What are the key properties of 1-[1-(6-bromo-2-fluoro-3-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine?
1-[1-(6-bromo-2-fluoro-3-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine has a molecular weight of 431.31 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6-bromo-2-fluoro-3-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine is sourced from PubChem (CID 155239876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).