1,2,3-trifluoro-5-methanidylbenzene;zinc;hydrobromide

C7H5BrF3Zn- — CID 87129193

IUPAC1,2,3-trifluoro-5-methanidylbenzene;zinc;hydrobromide
SMILESBr.[CH2-]c1cc(F)c(F)c(F)c1.[Zn]
InChIInChI=1S/C7H4F3.BrH.Zn/c1-4-2-5(8)7(10)6(9)3-4;;/h2-3H,1H2;1H;/q-1;;
InChIKeyARWNWMHAFCTPRS-UHFFFAOYSA-N
MW291.41 g/mol
LogP2.86
Rot. Bonds

About 1,2,3-trifluoro-5-methanidylbenzene;zinc;hydrobromide

1,2,3-trifluoro-5-methanidylbenzene;zinc;hydrobromide (PubChem CID 87129193) has the molecular formula C7H5BrF3Zn- and a molecular weight of 291.41 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-methanidylbenzene;zinc;hydrobromide.

Molecular Properties

Compound Name1,2,3-trifluoro-5-methanidylbenzene;zinc;hydrobromide
PubChem CID87129193
Molecular FormulaC7H5BrF3Zn-
Molecular Weight291.41 g/mol
Exact Mass288.88
IUPAC Name1,2,3-trifluoro-5-methanidylbenzene;zinc;hydrobromide
SMILESBr.[CH2-]c1cc(F)c(F)c(F)c1.[Zn]
InChIInChI=1S/C7H4F3.BrH.Zn/c1-4-2-5(8)7(10)6(9)3-4;;/h2-3H,1H2;1H;/q-1;;
InChIKeyARWNWMHAFCTPRS-UHFFFAOYSA-N
XLogP2.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-5-methanidylbenzene;zinc;hydrobromide?
The IUPAC name of 1,2,3-trifluoro-5-methanidylbenzene;zinc;hydrobromide (CID 87129193) is 1,2,3-trifluoro-5-methanidylbenzene;zinc;hydrobromide.
What is the SMILES notation for 1,2,3-trifluoro-5-methanidylbenzene;zinc;hydrobromide?
The canonical SMILES for 1,2,3-trifluoro-5-methanidylbenzene;zinc;hydrobromide is Br.[CH2-]c1cc(F)c(F)c(F)c1.[Zn].
What is the InChIKey of 1,2,3-trifluoro-5-methanidylbenzene;zinc;hydrobromide?
The InChIKey is ARWNWMHAFCTPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3.BrH.Zn/c1-4-2-5(8)7(10)6(9)3-4;;/h2-3H,1H2;1H;/q-1;;.
What are the key properties of 1,2,3-trifluoro-5-methanidylbenzene;zinc;hydrobromide?
1,2,3-trifluoro-5-methanidylbenzene;zinc;hydrobromide has a molecular weight of 291.41 g/mol, XLogP of 2.86, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trifluoro-5-methanidylbenzene;zinc;hydrobromide is sourced from PubChem (CID 87129193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).