4-(4-bromo-3,5-difluoro-2-nitrophenyl)-1,2,6-trimethylpiperazine

C13H16BrF2N3O2 — CID 138458150

IUPAC4-(4-bromo-3,5-difluoro-2-nitrophenyl)-1,2,6-trimethylpiperazine
SMILESCC1CN(c2cc(F)c(Br)c(F)c2[N+](=O)[O-])CC(C)N1C
InChIInChI=1S/C13H16BrF2N3O2/c1-7-5-18(6-8(2)17(7)3)10-4-9(15)11(14)12(16)13(10)19(20)21/h4,7-8H,5-6H2,1-3H3
InChIKeySGYLFFDZEVWXSZ-UHFFFAOYSA-N
MW364.19 g/mol
LogP3.16
Rot. Bonds2

About 4-(4-bromo-3,5-difluoro-2-nitrophenyl)-1,2,6-trimethylpiperazine

4-(4-bromo-3,5-difluoro-2-nitrophenyl)-1,2,6-trimethylpiperazine (PubChem CID 138458150) has the molecular formula C13H16BrF2N3O2 and a molecular weight of 364.19 g/mol. Its IUPAC name is 4-(4-bromo-3,5-difluoro-2-nitrophenyl)-1,2,6-trimethylpiperazine.

Molecular Properties

Compound Name4-(4-bromo-3,5-difluoro-2-nitrophenyl)-1,2,6-trimethylpiperazine
PubChem CID138458150
Molecular FormulaC13H16BrF2N3O2
Molecular Weight364.19 g/mol
Exact Mass363.04
IUPAC Name4-(4-bromo-3,5-difluoro-2-nitrophenyl)-1,2,6-trimethylpiperazine
SMILESCC1CN(c2cc(F)c(Br)c(F)c2[N+](=O)[O-])CC(C)N1C
InChIInChI=1S/C13H16BrF2N3O2/c1-7-5-18(6-8(2)17(7)3)10-4-9(15)11(14)12(16)13(10)19(20)21/h4,7-8H,5-6H2,1-3H3
InChIKeySGYLFFDZEVWXSZ-UHFFFAOYSA-N
XLogP3.16
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.19
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,6S)-4-(4-bromo-3-fluoro-2-nitrophenyl)-1,2,6-trimethylpiperazine
CID 169052268
2,4-dibromo-1,5-difluoro-3-nitrobenzene
CID 56973647
4-bromo-1-fluoro-2-nitrobenzene;1-(4-bromo-2-nitrophenyl)-3,5-dimethylpiperidine
CID 159465334
1-(3,5-difluoro-2-nitrophenyl)pyrrolidine-3,4-diol
CID 106673290
4-(4-chloro-5-fluoro-2-nitrophenyl)-1,2-dimethylpiperazine
CID 137377374
2-bromo-1,4-difluoro-3-nitrobenzene
CID 118807842
3-(2-fluoro-4-nitrophenyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane
CID 176615798
5-(3,5-difluoro-2-nitrophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 115509777
4-[4-(chloromethyl)-2-fluorophenyl]-1,2,6-trimethylpiperazine
CID 114538487
1-(4-chloro-5-fluoro-2-nitrophenyl)-3,5-dimethylpiperazine
CID 66079311
(3R)-1-(3-fluoro-2-nitrophenyl)-3-methylpiperazine
CID 104976022
5-chloro-2-(3,4,5-trimethylpiperazin-1-yl)aniline
CID 114543007

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3,5-difluoro-2-nitrophenyl)-1,2,6-trimethylpiperazine?
The IUPAC name of 4-(4-bromo-3,5-difluoro-2-nitrophenyl)-1,2,6-trimethylpiperazine (CID 138458150) is 4-(4-bromo-3,5-difluoro-2-nitrophenyl)-1,2,6-trimethylpiperazine.
What is the SMILES notation for 4-(4-bromo-3,5-difluoro-2-nitrophenyl)-1,2,6-trimethylpiperazine?
The canonical SMILES for 4-(4-bromo-3,5-difluoro-2-nitrophenyl)-1,2,6-trimethylpiperazine is CC1CN(c2cc(F)c(Br)c(F)c2[N+](=O)[O-])CC(C)N1C.
What is the InChIKey of 4-(4-bromo-3,5-difluoro-2-nitrophenyl)-1,2,6-trimethylpiperazine?
The InChIKey is SGYLFFDZEVWXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF2N3O2/c1-7-5-18(6-8(2)17(7)3)10-4-9(15)11(14)12(16)13(10)19(20)21/h4,7-8H,5-6H2,1-3H3.
What are the key properties of 4-(4-bromo-3,5-difluoro-2-nitrophenyl)-1,2,6-trimethylpiperazine?
4-(4-bromo-3,5-difluoro-2-nitrophenyl)-1,2,6-trimethylpiperazine has a molecular weight of 364.19 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3,5-difluoro-2-nitrophenyl)-1,2,6-trimethylpiperazine is sourced from PubChem (CID 138458150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).