1-bromo-4-fluoro-5-isothiocyanato-2-(trifluoromethyl)benzene

C8H2BrF4NS — CID 166098769

IUPAC1-bromo-4-fluoro-5-isothiocyanato-2-(trifluoromethyl)benzene
SMILESFc1cc(C(F)(F)F)c(Br)cc1N=C=S
InChIInChI=1S/C8H2BrF4NS/c9-5-2-7(14-3-15)6(10)1-4(5)8(11,12)13/h1-2H
InChIKeyZCQSARHXMXVISF-UHFFFAOYSA-N
MW300.07 g/mol
LogP4.34
Rot. Bonds1

About 1-bromo-4-fluoro-5-isothiocyanato-2-(trifluoromethyl)benzene

1-bromo-4-fluoro-5-isothiocyanato-2-(trifluoromethyl)benzene (PubChem CID 166098769) has the molecular formula C8H2BrF4NS and a molecular weight of 300.07 g/mol. Its IUPAC name is 1-bromo-4-fluoro-5-isothiocyanato-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-bromo-4-fluoro-5-isothiocyanato-2-(trifluoromethyl)benzene
PubChem CID166098769
Molecular FormulaC8H2BrF4NS
Molecular Weight300.07 g/mol
Exact Mass298.90
IUPAC Name1-bromo-4-fluoro-5-isothiocyanato-2-(trifluoromethyl)benzene
SMILESFc1cc(C(F)(F)F)c(Br)cc1N=C=S
InChIInChI=1S/C8H2BrF4NS/c9-5-2-7(14-3-15)6(10)1-4(5)8(11,12)13/h1-2H
InChIKeyZCQSARHXMXVISF-UHFFFAOYSA-N
XLogP4.34
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.07
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-bromo-4-fluoro-5-isothiocyanato-2-(trifluoromethyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-fluoro-1-isothiocyanatobenzene
CID 2757003
1,5-difluoro-2-isothiocyanato-4-methylbenzene
CID 89172326
4-isothiocyanato-3-(trifluoromethyl)phenol
CID 170457991
1-bromo-2,5-difluoro-4-(trifluoromethyl)benzene
CID 22566588
2-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]-1,3-dioxolane
CID 164512753
1-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]ethanol
CID 178201686
1-[5-bromo-2-fluoro-4-(trifluoromethyl)phenyl]ethanone
CID 131353927
2-bromo-1,3-difluoro-5-isothiocyanatobenzene
CID 26599116
5-bromo-2,4-bis(trifluoromethyl)benzaldehyde
CID 119025268
4-bromo-2,5-bis(trifluoromethyl)benzonitrile
CID 119007564
5-bromo-2,4-bis(trifluoromethyl)phenol
CID 119013784
1-(bromomethyl)-4-isothiocyanato-2-(trifluoromethyl)benzene
CID 23154231

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-fluoro-5-isothiocyanato-2-(trifluoromethyl)benzene?
The IUPAC name of 1-bromo-4-fluoro-5-isothiocyanato-2-(trifluoromethyl)benzene (CID 166098769) is 1-bromo-4-fluoro-5-isothiocyanato-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-bromo-4-fluoro-5-isothiocyanato-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-bromo-4-fluoro-5-isothiocyanato-2-(trifluoromethyl)benzene is Fc1cc(C(F)(F)F)c(Br)cc1N=C=S.
What is the InChIKey of 1-bromo-4-fluoro-5-isothiocyanato-2-(trifluoromethyl)benzene?
The InChIKey is ZCQSARHXMXVISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2BrF4NS/c9-5-2-7(14-3-15)6(10)1-4(5)8(11,12)13/h1-2H.
What are the key properties of 1-bromo-4-fluoro-5-isothiocyanato-2-(trifluoromethyl)benzene?
1-bromo-4-fluoro-5-isothiocyanato-2-(trifluoromethyl)benzene has a molecular weight of 300.07 g/mol, XLogP of 4.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-fluoro-5-isothiocyanato-2-(trifluoromethyl)benzene is sourced from PubChem (CID 166098769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).