5-(6-bromo-6-nitrocyclohex-3-en-1-yl)-1,2,3-trifluorobenzene

C12H9BrF3NO2 — CID 50992665

IUPAC5-(6-bromo-6-nitrocyclohex-3-en-1-yl)-1,2,3-trifluorobenzene
SMILESO=[N+]([O-])C1(Br)CC=CCC1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H9BrF3NO2/c13-12(17(18)19)4-2-1-3-8(12)7-5-9(14)11(16)10(15)6-7/h1-2,5-6,8H,3-4H2
InChIKeyRKTWURFJNGZKES-UHFFFAOYSA-N
MW336.11 g/mol
LogP3.91
Rot. Bonds2

About 5-(6-bromo-6-nitrocyclohex-3-en-1-yl)-1,2,3-trifluorobenzene

5-(6-bromo-6-nitrocyclohex-3-en-1-yl)-1,2,3-trifluorobenzene (PubChem CID 50992665) has the molecular formula C12H9BrF3NO2 and a molecular weight of 336.11 g/mol. Its IUPAC name is 5-(6-bromo-6-nitrocyclohex-3-en-1-yl)-1,2,3-trifluorobenzene.

Molecular Properties

Compound Name5-(6-bromo-6-nitrocyclohex-3-en-1-yl)-1,2,3-trifluorobenzene
PubChem CID50992665
Molecular FormulaC12H9BrF3NO2
Molecular Weight336.11 g/mol
Exact Mass334.98
IUPAC Name5-(6-bromo-6-nitrocyclohex-3-en-1-yl)-1,2,3-trifluorobenzene
SMILESO=[N+]([O-])C1(Br)CC=CCC1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H9BrF3NO2/c13-12(17(18)19)4-2-1-3-8(12)7-5-9(14)11(16)10(15)6-7/h1-2,5-6,8H,3-4H2
InChIKeyRKTWURFJNGZKES-UHFFFAOYSA-N
XLogP3.91
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.11
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(6-bromo-6-nitrocyclohex-3-en-1-yl)-1,2,3-trifluorobenzene?
The IUPAC name of 5-(6-bromo-6-nitrocyclohex-3-en-1-yl)-1,2,3-trifluorobenzene (CID 50992665) is 5-(6-bromo-6-nitrocyclohex-3-en-1-yl)-1,2,3-trifluorobenzene.
What is the SMILES notation for 5-(6-bromo-6-nitrocyclohex-3-en-1-yl)-1,2,3-trifluorobenzene?
The canonical SMILES for 5-(6-bromo-6-nitrocyclohex-3-en-1-yl)-1,2,3-trifluorobenzene is O=[N+]([O-])C1(Br)CC=CCC1c1cc(F)c(F)c(F)c1.
What is the InChIKey of 5-(6-bromo-6-nitrocyclohex-3-en-1-yl)-1,2,3-trifluorobenzene?
The InChIKey is RKTWURFJNGZKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3NO2/c13-12(17(18)19)4-2-1-3-8(12)7-5-9(14)11(16)10(15)6-7/h1-2,5-6,8H,3-4H2.
What are the key properties of 5-(6-bromo-6-nitrocyclohex-3-en-1-yl)-1,2,3-trifluorobenzene?
5-(6-bromo-6-nitrocyclohex-3-en-1-yl)-1,2,3-trifluorobenzene has a molecular weight of 336.11 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-bromo-6-nitrocyclohex-3-en-1-yl)-1,2,3-trifluorobenzene is sourced from PubChem (CID 50992665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).