2-bromo-4-[4-isocyano-3-(trifluoromethyl)phenyl]-1-methoxybenzene

C15H9BrF3NO — CID 20824708

IUPAC2-bromo-4-[4-isocyano-3-(trifluoromethyl)phenyl]-1-methoxybenzene
SMILES[C-]#[N+]c1ccc(-c2ccc(OC)c(Br)c2)cc1C(F)(F)F
InChIInChI=1S/C15H9BrF3NO/c1-20-13-5-3-9(7-11(13)15(17,18)19)10-4-6-14(21-2)12(16)8-10/h3-8H,2H3
InChIKeyNOLAIFFLBRSPDE-UHFFFAOYSA-N
MW356.14 g/mol
LogP5.69
Rot. Bonds2

About 2-bromo-4-[4-isocyano-3-(trifluoromethyl)phenyl]-1-methoxybenzene

2-bromo-4-[4-isocyano-3-(trifluoromethyl)phenyl]-1-methoxybenzene (PubChem CID 20824708) has the molecular formula C15H9BrF3NO and a molecular weight of 356.14 g/mol. Its IUPAC name is 2-bromo-4-[4-isocyano-3-(trifluoromethyl)phenyl]-1-methoxybenzene.

Molecular Properties

Compound Name2-bromo-4-[4-isocyano-3-(trifluoromethyl)phenyl]-1-methoxybenzene
PubChem CID20824708
Molecular FormulaC15H9BrF3NO
Molecular Weight356.14 g/mol
Exact Mass354.98
IUPAC Name2-bromo-4-[4-isocyano-3-(trifluoromethyl)phenyl]-1-methoxybenzene
SMILES[C-]#[N+]c1ccc(-c2ccc(OC)c(Br)c2)cc1C(F)(F)F
InChIInChI=1S/C15H9BrF3NO/c1-20-13-5-3-9(7-11(13)15(17,18)19)10-4-6-14(21-2)12(16)8-10/h3-8H,2H3
InChIKeyNOLAIFFLBRSPDE-UHFFFAOYSA-N
XLogP5.69
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.14
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[4-isocyano-3-(trifluoromethyl)phenyl]-1-methoxybenzene?
The IUPAC name of 2-bromo-4-[4-isocyano-3-(trifluoromethyl)phenyl]-1-methoxybenzene (CID 20824708) is 2-bromo-4-[4-isocyano-3-(trifluoromethyl)phenyl]-1-methoxybenzene.
What is the SMILES notation for 2-bromo-4-[4-isocyano-3-(trifluoromethyl)phenyl]-1-methoxybenzene?
The canonical SMILES for 2-bromo-4-[4-isocyano-3-(trifluoromethyl)phenyl]-1-methoxybenzene is [C-]#[N+]c1ccc(-c2ccc(OC)c(Br)c2)cc1C(F)(F)F.
What is the InChIKey of 2-bromo-4-[4-isocyano-3-(trifluoromethyl)phenyl]-1-methoxybenzene?
The InChIKey is NOLAIFFLBRSPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF3NO/c1-20-13-5-3-9(7-11(13)15(17,18)19)10-4-6-14(21-2)12(16)8-10/h3-8H,2H3.
What are the key properties of 2-bromo-4-[4-isocyano-3-(trifluoromethyl)phenyl]-1-methoxybenzene?
2-bromo-4-[4-isocyano-3-(trifluoromethyl)phenyl]-1-methoxybenzene has a molecular weight of 356.14 g/mol, XLogP of 5.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[4-isocyano-3-(trifluoromethyl)phenyl]-1-methoxybenzene is sourced from PubChem (CID 20824708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).