4-bromo-1-isocyano-2-(trifluoromethyl)benzene

C8H3BrF3N — CID 66524052

IUPAC4-bromo-1-isocyano-2-(trifluoromethyl)benzene
SMILES[C-]#[N+]c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C8H3BrF3N/c1-13-7-3-2-5(9)4-6(7)8(10,11)12/h2-4H
InChIKeyBIBORHGTOFRILU-UHFFFAOYSA-N
MW250.02 g/mol
LogP4.02
Rot. Bonds

About 4-bromo-1-isocyano-2-(trifluoromethyl)benzene

4-bromo-1-isocyano-2-(trifluoromethyl)benzene (PubChem CID 66524052) has the molecular formula C8H3BrF3N and a molecular weight of 250.02 g/mol. Its IUPAC name is 4-bromo-1-isocyano-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-bromo-1-isocyano-2-(trifluoromethyl)benzene
PubChem CID66524052
Molecular FormulaC8H3BrF3N
Molecular Weight250.02 g/mol
Exact Mass248.94
IUPAC Name4-bromo-1-isocyano-2-(trifluoromethyl)benzene
SMILES[C-]#[N+]c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C8H3BrF3N/c1-13-7-3-2-5(9)4-6(7)8(10,11)12/h2-4H
InChIKeyBIBORHGTOFRILU-UHFFFAOYSA-N
XLogP4.02
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.02
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-(2-isocyanopropan-2-yl)-2-(trifluoromethyl)benzene
CID 58764102
1-fluoro-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzene
CID 20824744
4-(4-chlorophenyl)-1-isocyano-2-(trifluoromethyl)benzene
CID 20824741
4-bromo-2-isocyano-1-(2,2,2-trifluoroethoxy)benzene
CID 58516372
4-bromo-2-(trifluoromethyl)-1-(trifluoromethylsulfanyl)benzene
CID 75406354
5-bromo-2-isocyanobenzonitrile
CID 84674771
4-bromo-1-[[4-bromo-2-(trifluoromethyl)phenoxy]methoxy]-2-(trifluoromethyl)benzene
CID 166607724
(2S)-2-[4-isocyano-3-(trifluoromethyl)anilino]propan-1-ol
CID 123266299
4-bromo-2-(trifluoromethyl)benzenesulfinic acid
CID 50998733
6-bromo-2-fluoro-3-isocyanonaphthalene
CID 170518314
(2R)-3-bromo-2-hydroxy-2-methyl-N-[4-(113C)methylidyne(15N)azaniumyl-3-(trifluoromethyl)phenyl]propanamide
CID 59140696
4-bromo-1-(4-fluorophenyl)-2-(trifluoromethyl)benzene
CID 164893029

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-isocyano-2-(trifluoromethyl)benzene?
The IUPAC name of 4-bromo-1-isocyano-2-(trifluoromethyl)benzene (CID 66524052) is 4-bromo-1-isocyano-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-bromo-1-isocyano-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-bromo-1-isocyano-2-(trifluoromethyl)benzene is [C-]#[N+]c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 4-bromo-1-isocyano-2-(trifluoromethyl)benzene?
The InChIKey is BIBORHGTOFRILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrF3N/c1-13-7-3-2-5(9)4-6(7)8(10,11)12/h2-4H.
What are the key properties of 4-bromo-1-isocyano-2-(trifluoromethyl)benzene?
4-bromo-1-isocyano-2-(trifluoromethyl)benzene has a molecular weight of 250.02 g/mol, XLogP of 4.02, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-isocyano-2-(trifluoromethyl)benzene is sourced from PubChem (CID 66524052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).