1-(difluoromethoxymethyl)-2-fluoro-4-isocyanobenzene

C9H6F3NO — CID 169060451

IUPAC1-(difluoromethoxymethyl)-2-fluoro-4-isocyanobenzene
SMILES[C-]#[N+]c1ccc(COC(F)F)c(F)c1
InChIInChI=1S/C9H6F3NO/c1-13-7-3-2-6(8(10)4-7)5-14-9(11)12/h2-4,9H,5H2
InChIKeyTVGUIENJIGKUNZ-UHFFFAOYSA-N
MW201.15 g/mol
LogP3.12
Rot. Bonds3

About 1-(difluoromethoxymethyl)-2-fluoro-4-isocyanobenzene

1-(difluoromethoxymethyl)-2-fluoro-4-isocyanobenzene (PubChem CID 169060451) has the molecular formula C9H6F3NO and a molecular weight of 201.15 g/mol. Its IUPAC name is 1-(difluoromethoxymethyl)-2-fluoro-4-isocyanobenzene.

Molecular Properties

Compound Name1-(difluoromethoxymethyl)-2-fluoro-4-isocyanobenzene
PubChem CID169060451
Molecular FormulaC9H6F3NO
Molecular Weight201.15 g/mol
Exact Mass201.04
IUPAC Name1-(difluoromethoxymethyl)-2-fluoro-4-isocyanobenzene
SMILES[C-]#[N+]c1ccc(COC(F)F)c(F)c1
InChIInChI=1S/C9H6F3NO/c1-13-7-3-2-6(8(10)4-7)5-14-9(11)12/h2-4,9H,5H2
InChIKeyTVGUIENJIGKUNZ-UHFFFAOYSA-N
XLogP3.12
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.15
LogP ≤ 53.12
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 1-(difluoromethoxymethyl)-2-fluoro-4-isocyanobenzene?
The IUPAC name of 1-(difluoromethoxymethyl)-2-fluoro-4-isocyanobenzene (CID 169060451) is 1-(difluoromethoxymethyl)-2-fluoro-4-isocyanobenzene.
What is the SMILES notation for 1-(difluoromethoxymethyl)-2-fluoro-4-isocyanobenzene?
The canonical SMILES for 1-(difluoromethoxymethyl)-2-fluoro-4-isocyanobenzene is [C-]#[N+]c1ccc(COC(F)F)c(F)c1.
What is the InChIKey of 1-(difluoromethoxymethyl)-2-fluoro-4-isocyanobenzene?
The InChIKey is TVGUIENJIGKUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO/c1-13-7-3-2-6(8(10)4-7)5-14-9(11)12/h2-4,9H,5H2.
What are the key properties of 1-(difluoromethoxymethyl)-2-fluoro-4-isocyanobenzene?
1-(difluoromethoxymethyl)-2-fluoro-4-isocyanobenzene has a molecular weight of 201.15 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethoxymethyl)-2-fluoro-4-isocyanobenzene is sourced from PubChem (CID 169060451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).