4-[4-bromo-2-(trifluoromethyl)phenyl]-1-isocyano-2-nitrobenzene

C14H6BrF3N2O2 — CID 20824737

IUPAC4-[4-bromo-2-(trifluoromethyl)phenyl]-1-isocyano-2-nitrobenzene
SMILES[C-]#[N+]c1ccc(-c2ccc(Br)cc2C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H6BrF3N2O2/c1-19-12-5-2-8(6-13(12)20(21)22)10-4-3-9(15)7-11(10)14(16,17)18/h2-7H
InChIKeyAWHSYLLSQGFBHB-UHFFFAOYSA-N
MW371.11 g/mol
LogP5.59
Rot. Bonds2

About 4-[4-bromo-2-(trifluoromethyl)phenyl]-1-isocyano-2-nitrobenzene

4-[4-bromo-2-(trifluoromethyl)phenyl]-1-isocyano-2-nitrobenzene (PubChem CID 20824737) has the molecular formula C14H6BrF3N2O2 and a molecular weight of 371.11 g/mol. Its IUPAC name is 4-[4-bromo-2-(trifluoromethyl)phenyl]-1-isocyano-2-nitrobenzene.

Molecular Properties

Compound Name4-[4-bromo-2-(trifluoromethyl)phenyl]-1-isocyano-2-nitrobenzene
PubChem CID20824737
Molecular FormulaC14H6BrF3N2O2
Molecular Weight371.11 g/mol
Exact Mass369.96
IUPAC Name4-[4-bromo-2-(trifluoromethyl)phenyl]-1-isocyano-2-nitrobenzene
SMILES[C-]#[N+]c1ccc(-c2ccc(Br)cc2C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H6BrF3N2O2/c1-19-12-5-2-8(6-13(12)20(21)22)10-4-3-9(15)7-11(10)14(16,17)18/h2-7H
InChIKeyAWHSYLLSQGFBHB-UHFFFAOYSA-N
XLogP5.59
TPSA47.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.11
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-2-(trifluoromethyl)phenyl]-1-isocyano-2-nitrobenzene?
The IUPAC name of 4-[4-bromo-2-(trifluoromethyl)phenyl]-1-isocyano-2-nitrobenzene (CID 20824737) is 4-[4-bromo-2-(trifluoromethyl)phenyl]-1-isocyano-2-nitrobenzene.
What is the SMILES notation for 4-[4-bromo-2-(trifluoromethyl)phenyl]-1-isocyano-2-nitrobenzene?
The canonical SMILES for 4-[4-bromo-2-(trifluoromethyl)phenyl]-1-isocyano-2-nitrobenzene is [C-]#[N+]c1ccc(-c2ccc(Br)cc2C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 4-[4-bromo-2-(trifluoromethyl)phenyl]-1-isocyano-2-nitrobenzene?
The InChIKey is AWHSYLLSQGFBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6BrF3N2O2/c1-19-12-5-2-8(6-13(12)20(21)22)10-4-3-9(15)7-11(10)14(16,17)18/h2-7H.
What are the key properties of 4-[4-bromo-2-(trifluoromethyl)phenyl]-1-isocyano-2-nitrobenzene?
4-[4-bromo-2-(trifluoromethyl)phenyl]-1-isocyano-2-nitrobenzene has a molecular weight of 371.11 g/mol, XLogP of 5.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-2-(trifluoromethyl)phenyl]-1-isocyano-2-nitrobenzene is sourced from PubChem (CID 20824737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).