2,6-Difluorophenyl isothiocyanate

C7H3F2NS — CID 4031601

IUPAC1,3-difluoro-2-isothiocyanatobenzene
SMILESC1=CC(=C(C(=C1)F)N=C=S)F
InChIInChI=1S/C7H3F2NS/c8-5-2-1-3-6(9)7(5)10-4-11/h1-3H
InChIKeyDBSXNGIBAKYMSS-UHFFFAOYSA-N
MW171.17 g/mol
LogP3.50
Rot. Bonds1

About 2,6-Difluorophenyl isothiocyanate

2,6-Difluorophenyl isothiocyanate (PubChem CID 4031601) has the molecular formula C7H3F2NS and a molecular weight of 171.17 g/mol. Its IUPAC name is 1,3-difluoro-2-isothiocyanatobenzene.

Molecular Properties

Compound Name2,6-Difluorophenyl isothiocyanate
PubChem CID4031601
Molecular FormulaC7H3F2NS
Molecular Weight171.17 g/mol
Exact Mass171.00
IUPAC Name1,3-difluoro-2-isothiocyanatobenzene
SMILESC1=CC(=C(C(=C1)F)N=C=S)F
InChIInChI=1S/C7H3F2NS/c8-5-2-1-3-6(9)7(5)10-4-11/h1-3H
InChIKeyDBSXNGIBAKYMSS-UHFFFAOYSA-N
XLogP3.50
TPSA44.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity169

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.17
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,6-Difluorophenyl isothiocyanate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-Difluorophenyl isothiocyanate?
The IUPAC name of 2,6-Difluorophenyl isothiocyanate (CID 4031601) is 1,3-difluoro-2-isothiocyanatobenzene.
What is the SMILES notation for 2,6-Difluorophenyl isothiocyanate?
The canonical SMILES for 2,6-Difluorophenyl isothiocyanate is C1=CC(=C(C(=C1)F)N=C=S)F.
What is the InChIKey of 2,6-Difluorophenyl isothiocyanate?
The InChIKey is DBSXNGIBAKYMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F2NS/c8-5-2-1-3-6(9)7(5)10-4-11/h1-3H.
What are the key properties of 2,6-Difluorophenyl isothiocyanate?
2,6-Difluorophenyl isothiocyanate has a molecular weight of 171.17 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-Difluorophenyl isothiocyanate is sourced from PubChem (CID 4031601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).