(2R,6S)-4-(4-bromo-3-fluoro-2-nitrophenyl)-1,2,6-trimethylpiperazine

C13H17BrFN3O2 — CID 169052268

IUPAC(2R,6S)-4-(4-bromo-3-fluoro-2-nitrophenyl)-1,2,6-trimethylpiperazine
SMILESC[C@@H]1CN(c2ccc(Br)c(F)c2[N+](=O)[O-])C[C@H](C)N1C
InChIInChI=1S/C13H17BrFN3O2/c1-8-6-17(7-9(2)16(8)3)11-5-4-10(14)12(15)13(11)18(19)20/h4-5,8-9H,6-7H2,1-3H3/t8-,9+
InChIKeyLPYUKUZVMYIVRU-DTORHVGOSA-N
MW346.20 g/mol
LogP3.03
Rot. Bonds2

About (2R,6S)-4-(4-bromo-3-fluoro-2-nitrophenyl)-1,2,6-trimethylpiperazine

(2R,6S)-4-(4-bromo-3-fluoro-2-nitrophenyl)-1,2,6-trimethylpiperazine (PubChem CID 169052268) has the molecular formula C13H17BrFN3O2 and a molecular weight of 346.20 g/mol. Its IUPAC name is (2R,6S)-4-(4-bromo-3-fluoro-2-nitrophenyl)-1,2,6-trimethylpiperazine.

Molecular Properties

Compound Name(2R,6S)-4-(4-bromo-3-fluoro-2-nitrophenyl)-1,2,6-trimethylpiperazine
PubChem CID169052268
Molecular FormulaC13H17BrFN3O2
Molecular Weight346.20 g/mol
Exact Mass345.05
IUPAC Name(2R,6S)-4-(4-bromo-3-fluoro-2-nitrophenyl)-1,2,6-trimethylpiperazine
SMILESC[C@@H]1CN(c2ccc(Br)c(F)c2[N+](=O)[O-])C[C@H](C)N1C
InChIInChI=1S/C13H17BrFN3O2/c1-8-6-17(7-9(2)16(8)3)11-5-4-10(14)12(15)13(11)18(19)20/h4-5,8-9H,6-7H2,1-3H3/t8-,9+
InChIKeyLPYUKUZVMYIVRU-DTORHVGOSA-N
XLogP3.03
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 53.03
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

4-(4-bromo-3,5-difluoro-2-nitrophenyl)-1,2,6-trimethylpiperazine
CID 138458150
N-[3-bromo-6-[(3S)-3,4-dimethylpiperazin-1-yl]-2-fluorophenyl]-6-chloro-5-nitropyrimidin-4-amine
CID 169052129
(1S)-1-[3-bromo-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanamine
CID 104937425
3-(2-fluoro-4-nitrophenyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane
CID 176615798
4-[4-(chloromethyl)-2-fluorophenyl]-1,2,6-trimethylpiperazine
CID 114538487
4-bromo-3-fluoro-2-nitrobenzonitrile
CID 131054278
(1R)-1-[5-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanamine
CID 104937427
4-bromo-1-fluoro-2-nitrobenzene;1-(4-bromo-2-nitrophenyl)-3,5-dimethylpiperidine
CID 159465334
1-[2-nitro-5-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanone
CID 114538234
5-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)benzenecarbothioamide
CID 114536995
1-(2-bromo-4-nitrophenyl)azetidin-3-amine
CID 65250099
(3R)-1-(3-fluoro-2-nitrophenyl)-3-methylpiperazine
CID 104976022

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-(4-bromo-3-fluoro-2-nitrophenyl)-1,2,6-trimethylpiperazine?
The IUPAC name of (2R,6S)-4-(4-bromo-3-fluoro-2-nitrophenyl)-1,2,6-trimethylpiperazine (CID 169052268) is (2R,6S)-4-(4-bromo-3-fluoro-2-nitrophenyl)-1,2,6-trimethylpiperazine.
What is the SMILES notation for (2R,6S)-4-(4-bromo-3-fluoro-2-nitrophenyl)-1,2,6-trimethylpiperazine?
The canonical SMILES for (2R,6S)-4-(4-bromo-3-fluoro-2-nitrophenyl)-1,2,6-trimethylpiperazine is C[C@@H]1CN(c2ccc(Br)c(F)c2[N+](=O)[O-])C[C@H](C)N1C.
What is the InChIKey of (2R,6S)-4-(4-bromo-3-fluoro-2-nitrophenyl)-1,2,6-trimethylpiperazine?
The InChIKey is LPYUKUZVMYIVRU-DTORHVGOSA-N. The full InChI is InChI=1S/C13H17BrFN3O2/c1-8-6-17(7-9(2)16(8)3)11-5-4-10(14)12(15)13(11)18(19)20/h4-5,8-9H,6-7H2,1-3H3/t8-,9+.
What are the key properties of (2R,6S)-4-(4-bromo-3-fluoro-2-nitrophenyl)-1,2,6-trimethylpiperazine?
(2R,6S)-4-(4-bromo-3-fluoro-2-nitrophenyl)-1,2,6-trimethylpiperazine has a molecular weight of 346.20 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-(4-bromo-3-fluoro-2-nitrophenyl)-1,2,6-trimethylpiperazine is sourced from PubChem (CID 169052268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).