3,5-bis(trifluoromethyl)benzoyl isothiocyanate

C10H3F6NOS — CID 16776495

IUPAC3,5-bis(trifluoromethyl)benzoyl isothiocyanate
SMILESO=C(N=C=S)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C10H3F6NOS/c11-9(12,13)6-1-5(8(18)17-4-19)2-7(3-6)10(14,15)16/h1-3H
InChIKeyJNHJDEQXMYDRGU-UHFFFAOYSA-N
MW299.20 g/mol
LogP3.97
Rot. Bonds1

About 3,5-bis(trifluoromethyl)benzoyl isothiocyanate

3,5-bis(trifluoromethyl)benzoyl isothiocyanate (PubChem CID 16776495) has the molecular formula C10H3F6NOS and a molecular weight of 299.20 g/mol. Its IUPAC name is 3,5-bis(trifluoromethyl)benzoyl isothiocyanate.

Molecular Properties

Compound Name3,5-bis(trifluoromethyl)benzoyl isothiocyanate
PubChem CID16776495
Molecular FormulaC10H3F6NOS
Molecular Weight299.20 g/mol
Exact Mass298.98
IUPAC Name3,5-bis(trifluoromethyl)benzoyl isothiocyanate
SMILESO=C(N=C=S)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C10H3F6NOS/c11-9(12,13)6-1-5(8(18)17-4-19)2-7(3-6)10(14,15)16/h1-3H
InChIKeyJNHJDEQXMYDRGU-UHFFFAOYSA-N
XLogP3.97
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.20
LogP ≤ 53.97
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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Related Compounds

3,5-dichlorobenzoyl isothiocyanate
CID 16774862
3,5-bis(trifluoromethyl)benzoic acid;ethane
CID 143967931
N-(1-amino-2-chloroethylidene)-3,5-bis(trifluoromethyl)benzamide
CID 14346364
copper bis(3,5-bis(trifluoromethyl)benzoate)
CID 102509886
sodium 3,5-bis(trifluoromethyl)benzoate
CID 23682278
(2E)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyiminoethanone
CID 134113339
1-[3,5-bis(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
CID 146008670
3-amino-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide
CID 22076624
1-[3,5-bis(trifluoromethyl)phenyl]-2-iodoethanone
CID 22138000
benzoyl isothiocyanate;ethane
CID 90887579
bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+)
CID 87101400
bis[[3,5-bis(trifluoromethyl)benzoyl]oxy]bismuthanyl 3,5-bis(trifluoromethyl)benzoate
CID 148775969

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(trifluoromethyl)benzoyl isothiocyanate?
The IUPAC name of 3,5-bis(trifluoromethyl)benzoyl isothiocyanate (CID 16776495) is 3,5-bis(trifluoromethyl)benzoyl isothiocyanate.
What is the SMILES notation for 3,5-bis(trifluoromethyl)benzoyl isothiocyanate?
The canonical SMILES for 3,5-bis(trifluoromethyl)benzoyl isothiocyanate is O=C(N=C=S)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3,5-bis(trifluoromethyl)benzoyl isothiocyanate?
The InChIKey is JNHJDEQXMYDRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3F6NOS/c11-9(12,13)6-1-5(8(18)17-4-19)2-7(3-6)10(14,15)16/h1-3H.
What are the key properties of 3,5-bis(trifluoromethyl)benzoyl isothiocyanate?
3,5-bis(trifluoromethyl)benzoyl isothiocyanate has a molecular weight of 299.20 g/mol, XLogP of 3.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(trifluoromethyl)benzoyl isothiocyanate is sourced from PubChem (CID 16776495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).