1-(bromomethyl)-4-isothiocyanato-2-(trifluoromethyl)benzene

C9H5BrF3NS — CID 23154231

IUPAC1-(bromomethyl)-4-isothiocyanato-2-(trifluoromethyl)benzene
SMILESFC(F)(F)c1cc(N=C=S)ccc1CBr
InChIInChI=1S/C9H5BrF3NS/c10-4-6-1-2-7(14-5-15)3-8(6)9(11,12)13/h1-3H,4H2
InChIKeyMGBVQQOGUJYZQH-UHFFFAOYSA-N
MW296.11 g/mol
LogP4.33
Rot. Bonds2

About 1-(bromomethyl)-4-isothiocyanato-2-(trifluoromethyl)benzene

1-(bromomethyl)-4-isothiocyanato-2-(trifluoromethyl)benzene (PubChem CID 23154231) has the molecular formula C9H5BrF3NS and a molecular weight of 296.11 g/mol. Its IUPAC name is 1-(bromomethyl)-4-isothiocyanato-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(bromomethyl)-4-isothiocyanato-2-(trifluoromethyl)benzene
PubChem CID23154231
Molecular FormulaC9H5BrF3NS
Molecular Weight296.11 g/mol
Exact Mass294.93
IUPAC Name1-(bromomethyl)-4-isothiocyanato-2-(trifluoromethyl)benzene
SMILESFC(F)(F)c1cc(N=C=S)ccc1CBr
InChIInChI=1S/C9H5BrF3NS/c10-4-6-1-2-7(14-5-15)3-8(6)9(11,12)13/h1-3H,4H2
InChIKeyMGBVQQOGUJYZQH-UHFFFAOYSA-N
XLogP4.33
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.11
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-isothiocyanato-2-(trifluoromethyl)benzene?
The IUPAC name of 1-(bromomethyl)-4-isothiocyanato-2-(trifluoromethyl)benzene (CID 23154231) is 1-(bromomethyl)-4-isothiocyanato-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(bromomethyl)-4-isothiocyanato-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-(bromomethyl)-4-isothiocyanato-2-(trifluoromethyl)benzene is FC(F)(F)c1cc(N=C=S)ccc1CBr.
What is the InChIKey of 1-(bromomethyl)-4-isothiocyanato-2-(trifluoromethyl)benzene?
The InChIKey is MGBVQQOGUJYZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF3NS/c10-4-6-1-2-7(14-5-15)3-8(6)9(11,12)13/h1-3H,4H2.
What are the key properties of 1-(bromomethyl)-4-isothiocyanato-2-(trifluoromethyl)benzene?
1-(bromomethyl)-4-isothiocyanato-2-(trifluoromethyl)benzene has a molecular weight of 296.11 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-isothiocyanato-2-(trifluoromethyl)benzene is sourced from PubChem (CID 23154231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).