2-(trifluoromethyl)benzoyl isothiocyanate

C9H4F3NOS — CID 16776691

IUPAC2-(trifluoromethyl)benzoyl isothiocyanate
SMILESO=C(N=C=S)c1ccccc1C(F)(F)F
InChIInChI=1S/C9H4F3NOS/c10-9(11,12)7-4-2-1-3-6(7)8(14)13-5-15/h1-4H
InChIKeyIIQUZUAYURATPC-UHFFFAOYSA-N
MW231.20 g/mol
LogP2.95
Rot. Bonds1

About 2-(trifluoromethyl)benzoyl isothiocyanate

2-(trifluoromethyl)benzoyl isothiocyanate (PubChem CID 16776691) has the molecular formula C9H4F3NOS and a molecular weight of 231.20 g/mol. Its IUPAC name is 2-(trifluoromethyl)benzoyl isothiocyanate.

Molecular Properties

Compound Name2-(trifluoromethyl)benzoyl isothiocyanate
PubChem CID16776691
Molecular FormulaC9H4F3NOS
Molecular Weight231.20 g/mol
Exact Mass231.00
IUPAC Name2-(trifluoromethyl)benzoyl isothiocyanate
SMILESO=C(N=C=S)c1ccccc1C(F)(F)F
InChIInChI=1S/C9H4F3NOS/c10-9(11,12)7-4-2-1-3-6(7)8(14)13-5-15/h1-4H
InChIKeyIIQUZUAYURATPC-UHFFFAOYSA-N
XLogP2.95
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 52.95
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 2-(trifluoromethyl)benzoyl isothiocyanate?
The IUPAC name of 2-(trifluoromethyl)benzoyl isothiocyanate (CID 16776691) is 2-(trifluoromethyl)benzoyl isothiocyanate.
What is the SMILES notation for 2-(trifluoromethyl)benzoyl isothiocyanate?
The canonical SMILES for 2-(trifluoromethyl)benzoyl isothiocyanate is O=C(N=C=S)c1ccccc1C(F)(F)F.
What is the InChIKey of 2-(trifluoromethyl)benzoyl isothiocyanate?
The InChIKey is IIQUZUAYURATPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F3NOS/c10-9(11,12)7-4-2-1-3-6(7)8(14)13-5-15/h1-4H.
What are the key properties of 2-(trifluoromethyl)benzoyl isothiocyanate?
2-(trifluoromethyl)benzoyl isothiocyanate has a molecular weight of 231.20 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)benzoyl isothiocyanate is sourced from PubChem (CID 16776691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).