4-bromo-1-fluoro-2-nitrobenzene;1-(4-bromo-2-nitrophenyl)-3,5-dimethylpiperidine

C19H20Br2FN3O4 — CID 159465334

IUPAC4-bromo-1-fluoro-2-nitrobenzene;1-(4-bromo-2-nitrophenyl)-3,5-dimethylpiperidine
SMILESCC1CC(C)CN(c2ccc(Br)cc2[N+](=O)[O-])C1.O=[N+]([O-])c1cc(Br)ccc1F
InChIInChI=1S/C13H17BrN2O2.C6H3BrFNO2/c1-9-5-10(2)8-15(7-9)12-4-3-11(14)6-13(12)16(17)18;7-4-1-2-5(8)6(3-4)9(10)11/h3-4,6,9-10H,5,7-8H2,1-2H3;1-3H
InChIKeyLVCKPVIICZZYIQ-UHFFFAOYSA-N
MW533.19 g/mol
LogP6.34
Rot. Bonds3

About 4-bromo-1-fluoro-2-nitrobenzene;1-(4-bromo-2-nitrophenyl)-3,5-dimethylpiperidine

4-bromo-1-fluoro-2-nitrobenzene;1-(4-bromo-2-nitrophenyl)-3,5-dimethylpiperidine (PubChem CID 159465334) has the molecular formula C19H20Br2FN3O4 and a molecular weight of 533.19 g/mol. Its IUPAC name is 4-bromo-1-fluoro-2-nitrobenzene;1-(4-bromo-2-nitrophenyl)-3,5-dimethylpiperidine.

Molecular Properties

Compound Name4-bromo-1-fluoro-2-nitrobenzene;1-(4-bromo-2-nitrophenyl)-3,5-dimethylpiperidine
PubChem CID159465334
Molecular FormulaC19H20Br2FN3O4
Molecular Weight533.19 g/mol
Exact Mass530.98
IUPAC Name4-bromo-1-fluoro-2-nitrobenzene;1-(4-bromo-2-nitrophenyl)-3,5-dimethylpiperidine
SMILESCC1CC(C)CN(c2ccc(Br)cc2[N+](=O)[O-])C1.O=[N+]([O-])c1cc(Br)ccc1F
InChIInChI=1S/C13H17BrN2O2.C6H3BrFNO2/c1-9-5-10(2)8-15(7-9)12-4-3-11(14)6-13(12)16(17)18;7-4-1-2-5(8)6(3-4)9(10)11/h3-4,6,9-10H,5,7-8H2,1-2H3;1-3H
InChIKeyLVCKPVIICZZYIQ-UHFFFAOYSA-N
XLogP6.34
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.19
LogP ≤ 56.34
H-Bond Donors ≤ 50
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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Related Compounds

(3S,5S)-1-(2,4-dinitrophenyl)-3,5-dimethylpiperidine
CID 7275416
1-(4-bromo-2-nitrophenyl)azetidin-3-amine
CID 65250097
(3S,5R)-1-(4-methoxy-2-nitrophenyl)-3,5-dimethylpiperidine
CID 99966439
1-(4-fluoro-2-nitrophenyl)-5-methylpiperidin-3-amine
CID 79994407
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzonitrile
CID 40560292
5-(3,5-dimethylpiperidin-1-yl)-2-fluoro-4-nitrobenzoic acid
CID 104699587
1-adamantyl-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]methanone
CID 55484705
1-(4-bromo-2-nitrophenyl)-3-tert-butylpyrrolidine
CID 113418501
4-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]sulfonyl-2,6-dimethylmorpholine
CID 55681190
4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-nitrobenzene-1,2-dicarbonitrile
CID 40560319
4-(4-bromo-2-nitrophenyl)-2-ethyl-1-methylpiperazine
CID 63603728
1-(4-bromo-2-nitrophenyl)piperidin-4-one
CID 24709544

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-fluoro-2-nitrobenzene;1-(4-bromo-2-nitrophenyl)-3,5-dimethylpiperidine?
The IUPAC name of 4-bromo-1-fluoro-2-nitrobenzene;1-(4-bromo-2-nitrophenyl)-3,5-dimethylpiperidine (CID 159465334) is 4-bromo-1-fluoro-2-nitrobenzene;1-(4-bromo-2-nitrophenyl)-3,5-dimethylpiperidine.
What is the SMILES notation for 4-bromo-1-fluoro-2-nitrobenzene;1-(4-bromo-2-nitrophenyl)-3,5-dimethylpiperidine?
The canonical SMILES for 4-bromo-1-fluoro-2-nitrobenzene;1-(4-bromo-2-nitrophenyl)-3,5-dimethylpiperidine is CC1CC(C)CN(c2ccc(Br)cc2[N+](=O)[O-])C1.O=[N+]([O-])c1cc(Br)ccc1F.
What is the InChIKey of 4-bromo-1-fluoro-2-nitrobenzene;1-(4-bromo-2-nitrophenyl)-3,5-dimethylpiperidine?
The InChIKey is LVCKPVIICZZYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2.C6H3BrFNO2/c1-9-5-10(2)8-15(7-9)12-4-3-11(14)6-13(12)16(17)18;7-4-1-2-5(8)6(3-4)9(10)11/h3-4,6,9-10H,5,7-8H2,1-2H3;1-3H.
What are the key properties of 4-bromo-1-fluoro-2-nitrobenzene;1-(4-bromo-2-nitrophenyl)-3,5-dimethylpiperidine?
4-bromo-1-fluoro-2-nitrobenzene;1-(4-bromo-2-nitrophenyl)-3,5-dimethylpiperidine has a molecular weight of 533.19 g/mol, XLogP of 6.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-fluoro-2-nitrobenzene;1-(4-bromo-2-nitrophenyl)-3,5-dimethylpiperidine is sourced from PubChem (CID 159465334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).