3-chloro-1,2-difluoro-4-isothiocyanatobenzene

C7H2ClF2NS — CID 19890696

IUPAC3-chloro-1,2-difluoro-4-isothiocyanatobenzene
SMILESFc1ccc(N=C=S)c(Cl)c1F
InChIInChI=1S/C7H2ClF2NS/c8-6-5(11-3-12)2-1-4(9)7(6)10/h1-2H
InChIKeyLJORQUUZMVEXNJ-UHFFFAOYSA-N
MW205.62 g/mol
LogP3.35
Rot. Bonds1

About 3-chloro-1,2-difluoro-4-isothiocyanatobenzene

3-chloro-1,2-difluoro-4-isothiocyanatobenzene (PubChem CID 19890696) has the molecular formula C7H2ClF2NS and a molecular weight of 205.62 g/mol. Its IUPAC name is 3-chloro-1,2-difluoro-4-isothiocyanatobenzene.

Molecular Properties

Compound Name3-chloro-1,2-difluoro-4-isothiocyanatobenzene
PubChem CID19890696
Molecular FormulaC7H2ClF2NS
Molecular Weight205.62 g/mol
Exact Mass204.96
IUPAC Name3-chloro-1,2-difluoro-4-isothiocyanatobenzene
SMILESFc1ccc(N=C=S)c(Cl)c1F
InChIInChI=1S/C7H2ClF2NS/c8-6-5(11-3-12)2-1-4(9)7(6)10/h1-2H
InChIKeyLJORQUUZMVEXNJ-UHFFFAOYSA-N
XLogP3.35
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.62
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-chloro-1,2-difluoro-4-isothiocyanatobenzene 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 3-chloro-1,2-difluoro-4-isothiocyanatobenzene?
The IUPAC name of 3-chloro-1,2-difluoro-4-isothiocyanatobenzene (CID 19890696) is 3-chloro-1,2-difluoro-4-isothiocyanatobenzene.
What is the SMILES notation for 3-chloro-1,2-difluoro-4-isothiocyanatobenzene?
The canonical SMILES for 3-chloro-1,2-difluoro-4-isothiocyanatobenzene is Fc1ccc(N=C=S)c(Cl)c1F.
What is the InChIKey of 3-chloro-1,2-difluoro-4-isothiocyanatobenzene?
The InChIKey is LJORQUUZMVEXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2ClF2NS/c8-6-5(11-3-12)2-1-4(9)7(6)10/h1-2H.
What are the key properties of 3-chloro-1,2-difluoro-4-isothiocyanatobenzene?
3-chloro-1,2-difluoro-4-isothiocyanatobenzene has a molecular weight of 205.62 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1,2-difluoro-4-isothiocyanatobenzene is sourced from PubChem (CID 19890696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).