5-bromo-1,3-dichloro-2-[fluoro(isocyano)methyl]benzene

C8H3BrCl2FN — CID 176846775

IUPAC5-bromo-1,3-dichloro-2-[fluoro(isocyano)methyl]benzene
SMILES[C-]#[N+]C(F)c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C8H3BrCl2FN/c1-13-8(12)7-5(10)2-4(9)3-6(7)11/h2-3,8H
InChIKeyPCOAHADKPAALCZ-UHFFFAOYSA-N
MW282.93 g/mol
LogP4.64
Rot. Bonds1

About 5-bromo-1,3-dichloro-2-[fluoro(isocyano)methyl]benzene

5-bromo-1,3-dichloro-2-[fluoro(isocyano)methyl]benzene (PubChem CID 176846775) has the molecular formula C8H3BrCl2FN and a molecular weight of 282.93 g/mol. Its IUPAC name is 5-bromo-1,3-dichloro-2-[fluoro(isocyano)methyl]benzene.

Molecular Properties

Compound Name5-bromo-1,3-dichloro-2-[fluoro(isocyano)methyl]benzene
PubChem CID176846775
Molecular FormulaC8H3BrCl2FN
Molecular Weight282.93 g/mol
Exact Mass280.88
IUPAC Name5-bromo-1,3-dichloro-2-[fluoro(isocyano)methyl]benzene
SMILES[C-]#[N+]C(F)c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C8H3BrCl2FN/c1-13-8(12)7-5(10)2-4(9)3-6(7)11/h2-3,8H
InChIKeyPCOAHADKPAALCZ-UHFFFAOYSA-N
XLogP4.64
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.93
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,3-dichloro-2-[fluoro(isocyano)methyl]benzene?
The IUPAC name of 5-bromo-1,3-dichloro-2-[fluoro(isocyano)methyl]benzene (CID 176846775) is 5-bromo-1,3-dichloro-2-[fluoro(isocyano)methyl]benzene.
What is the SMILES notation for 5-bromo-1,3-dichloro-2-[fluoro(isocyano)methyl]benzene?
The canonical SMILES for 5-bromo-1,3-dichloro-2-[fluoro(isocyano)methyl]benzene is [C-]#[N+]C(F)c1c(Cl)cc(Br)cc1Cl.
What is the InChIKey of 5-bromo-1,3-dichloro-2-[fluoro(isocyano)methyl]benzene?
The InChIKey is PCOAHADKPAALCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrCl2FN/c1-13-8(12)7-5(10)2-4(9)3-6(7)11/h2-3,8H.
What are the key properties of 5-bromo-1,3-dichloro-2-[fluoro(isocyano)methyl]benzene?
5-bromo-1,3-dichloro-2-[fluoro(isocyano)methyl]benzene has a molecular weight of 282.93 g/mol, XLogP of 4.64, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,3-dichloro-2-[fluoro(isocyano)methyl]benzene is sourced from PubChem (CID 176846775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).