1-isothiocyanato-2-(trifluoromethyl)benzene

C8H4F3NS — CID 737162

IUPAC1-isothiocyanato-2-(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccccc1N=C=S
InChIInChI=1S/C8H4F3NS/c9-8(10,11)6-3-1-2-4-7(6)12-5-13/h1-4H
InChIKeyFCEKLQPJGXIQRY-UHFFFAOYSA-N
MW203.19 g/mol
LogP3.44
Rot. Bonds1

About 1-isothiocyanato-2-(trifluoromethyl)benzene

1-isothiocyanato-2-(trifluoromethyl)benzene (PubChem CID 737162) has the molecular formula C8H4F3NS and a molecular weight of 203.19 g/mol. Its IUPAC name is 1-isothiocyanato-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-isothiocyanato-2-(trifluoromethyl)benzene
PubChem CID737162
Molecular FormulaC8H4F3NS
Molecular Weight203.19 g/mol
Exact Mass203.00
IUPAC Name1-isothiocyanato-2-(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccccc1N=C=S
InChIInChI=1S/C8H4F3NS/c9-8(10,11)6-3-1-2-4-7(6)12-5-13/h1-4H
InChIKeyFCEKLQPJGXIQRY-UHFFFAOYSA-N
XLogP3.44
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 53.44
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-isothiocyanato-2-(trifluoromethyl)benzene?
The IUPAC name of 1-isothiocyanato-2-(trifluoromethyl)benzene (CID 737162) is 1-isothiocyanato-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-isothiocyanato-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-isothiocyanato-2-(trifluoromethyl)benzene is FC(F)(F)c1ccccc1N=C=S.
What is the InChIKey of 1-isothiocyanato-2-(trifluoromethyl)benzene?
The InChIKey is FCEKLQPJGXIQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NS/c9-8(10,11)6-3-1-2-4-7(6)12-5-13/h1-4H.
What are the key properties of 1-isothiocyanato-2-(trifluoromethyl)benzene?
1-isothiocyanato-2-(trifluoromethyl)benzene has a molecular weight of 203.19 g/mol, XLogP of 3.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanato-2-(trifluoromethyl)benzene is sourced from PubChem (CID 737162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).