4-bromo-2-isocyano-1-(2,2,2-trifluoroethoxy)benzene

C9H5BrF3NO — CID 58516372

IUPAC4-bromo-2-isocyano-1-(2,2,2-trifluoroethoxy)benzene
SMILES[C-]#[N+]c1cc(Br)ccc1OCC(F)(F)F
InChIInChI=1S/C9H5BrF3NO/c1-14-7-4-6(10)2-3-8(7)15-5-9(11,12)13/h2-4H,5H2
InChIKeyZZILXTUKOVGSEI-UHFFFAOYSA-N
MW280.04 g/mol
LogP3.94
Rot. Bonds2

About 4-bromo-2-isocyano-1-(2,2,2-trifluoroethoxy)benzene

4-bromo-2-isocyano-1-(2,2,2-trifluoroethoxy)benzene (PubChem CID 58516372) has the molecular formula C9H5BrF3NO and a molecular weight of 280.04 g/mol. Its IUPAC name is 4-bromo-2-isocyano-1-(2,2,2-trifluoroethoxy)benzene.

Molecular Properties

Compound Name4-bromo-2-isocyano-1-(2,2,2-trifluoroethoxy)benzene
PubChem CID58516372
Molecular FormulaC9H5BrF3NO
Molecular Weight280.04 g/mol
Exact Mass278.95
IUPAC Name4-bromo-2-isocyano-1-(2,2,2-trifluoroethoxy)benzene
SMILES[C-]#[N+]c1cc(Br)ccc1OCC(F)(F)F
InChIInChI=1S/C9H5BrF3NO/c1-14-7-4-6(10)2-3-8(7)15-5-9(11,12)13/h2-4H,5H2
InChIKeyZZILXTUKOVGSEI-UHFFFAOYSA-N
XLogP3.94
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.04
LogP ≤ 53.94
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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Related Compounds

4-bromo-1-(2-methylpropoxy)-2-(2,2,2-trifluoroethoxy)benzene
CID 155928749
5-bromo-2-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 62104800
4-bromo-1-isocyano-2-(trifluoromethyl)benzene
CID 66524052
(1R)-1-[4-bromo-2-(2,2,2-trifluoroethoxy)phenyl]ethanamine
CID 102946643
5-bromo-2-[2-(2,2,2-trifluoroethoxy)ethoxy]aniline
CID 65429422
(1S)-1-[4-bromo-2-(2,2,2-trifluoroethoxy)phenyl]ethanol
CID 102948938
(E)-3-[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid
CID 29018109
4-bromo-1-[[4-bromo-2-(trifluoromethyl)phenoxy]methoxy]-2-(trifluoromethyl)benzene
CID 166607724
4-[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]-6-chloropyrimidin-2-amine
CID 86004364
4-bromo-2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 63217061
4-bromo-1-(bromomethyl)-2-isocyanobenzene
CID 164717115
4-bromo-2-(2,2-difluoropropoxy)-1-iodobenzene
CID 175686753

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-isocyano-1-(2,2,2-trifluoroethoxy)benzene?
The IUPAC name of 4-bromo-2-isocyano-1-(2,2,2-trifluoroethoxy)benzene (CID 58516372) is 4-bromo-2-isocyano-1-(2,2,2-trifluoroethoxy)benzene.
What is the SMILES notation for 4-bromo-2-isocyano-1-(2,2,2-trifluoroethoxy)benzene?
The canonical SMILES for 4-bromo-2-isocyano-1-(2,2,2-trifluoroethoxy)benzene is [C-]#[N+]c1cc(Br)ccc1OCC(F)(F)F.
What is the InChIKey of 4-bromo-2-isocyano-1-(2,2,2-trifluoroethoxy)benzene?
The InChIKey is ZZILXTUKOVGSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF3NO/c1-14-7-4-6(10)2-3-8(7)15-5-9(11,12)13/h2-4H,5H2.
What are the key properties of 4-bromo-2-isocyano-1-(2,2,2-trifluoroethoxy)benzene?
4-bromo-2-isocyano-1-(2,2,2-trifluoroethoxy)benzene has a molecular weight of 280.04 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-isocyano-1-(2,2,2-trifluoroethoxy)benzene is sourced from PubChem (CID 58516372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).