2-chloro-1-isothiocyanato-3-(trifluoromethyl)benzene

C8H3ClF3NS — CID 54543018

IUPAC2-chloro-1-isothiocyanato-3-(trifluoromethyl)benzene
SMILESFC(F)(F)c1cccc(N=C=S)c1Cl
InChIInChI=1S/C8H3ClF3NS/c9-7-5(8(10,11)12)2-1-3-6(7)13-4-14/h1-3H
InChIKeyZEOSZSAQPJFBDS-UHFFFAOYSA-N
MW237.63 g/mol
LogP4.09
Rot. Bonds1

About 2-chloro-1-isothiocyanato-3-(trifluoromethyl)benzene

2-chloro-1-isothiocyanato-3-(trifluoromethyl)benzene (PubChem CID 54543018) has the molecular formula C8H3ClF3NS and a molecular weight of 237.63 g/mol. Its IUPAC name is 2-chloro-1-isothiocyanato-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-chloro-1-isothiocyanato-3-(trifluoromethyl)benzene
PubChem CID54543018
Molecular FormulaC8H3ClF3NS
Molecular Weight237.63 g/mol
Exact Mass236.96
IUPAC Name2-chloro-1-isothiocyanato-3-(trifluoromethyl)benzene
SMILESFC(F)(F)c1cccc(N=C=S)c1Cl
InChIInChI=1S/C8H3ClF3NS/c9-7-5(8(10,11)12)2-1-3-6(7)13-4-14/h1-3H
InChIKeyZEOSZSAQPJFBDS-UHFFFAOYSA-N
XLogP4.09
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.63
LogP ≤ 54.09
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'}

Analyze 2-chloro-1-isothiocyanato-3-(trifluoromethyl)benzene 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-chloro-1-isothiocyanato-3-(trifluoromethyl)benzene?
The IUPAC name of 2-chloro-1-isothiocyanato-3-(trifluoromethyl)benzene (CID 54543018) is 2-chloro-1-isothiocyanato-3-(trifluoromethyl)benzene.
What is the SMILES notation for 2-chloro-1-isothiocyanato-3-(trifluoromethyl)benzene?
The canonical SMILES for 2-chloro-1-isothiocyanato-3-(trifluoromethyl)benzene is FC(F)(F)c1cccc(N=C=S)c1Cl.
What is the InChIKey of 2-chloro-1-isothiocyanato-3-(trifluoromethyl)benzene?
The InChIKey is ZEOSZSAQPJFBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF3NS/c9-7-5(8(10,11)12)2-1-3-6(7)13-4-14/h1-3H.
What are the key properties of 2-chloro-1-isothiocyanato-3-(trifluoromethyl)benzene?
2-chloro-1-isothiocyanato-3-(trifluoromethyl)benzene has a molecular weight of 237.63 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-isothiocyanato-3-(trifluoromethyl)benzene is sourced from PubChem (CID 54543018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).