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

C8H3ClF3NS — CID 2736689

IUPAC4-chloro-1-isothiocyanato-2-(trifluoromethyl)benzene
SMILESFC(F)(F)c1cc(Cl)ccc1N=C=S
InChIInChI=1S/C8H3ClF3NS/c9-5-1-2-7(13-4-14)6(3-5)8(10,11)12/h1-3H
InChIKeyOOJRRHXHHCEPTA-UHFFFAOYSA-N
MW237.63 g/mol
LogP4.09
Rot. Bonds1

About 4-chloro-1-isothiocyanato-2-(trifluoromethyl)benzene

4-chloro-1-isothiocyanato-2-(trifluoromethyl)benzene (PubChem CID 2736689) has the molecular formula C8H3ClF3NS and a molecular weight of 237.63 g/mol. Its IUPAC name is 4-chloro-1-isothiocyanato-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-chloro-1-isothiocyanato-2-(trifluoromethyl)benzene
PubChem CID2736689
Molecular FormulaC8H3ClF3NS
Molecular Weight237.63 g/mol
Exact Mass236.96
IUPAC Name4-chloro-1-isothiocyanato-2-(trifluoromethyl)benzene
SMILESFC(F)(F)c1cc(Cl)ccc1N=C=S
InChIInChI=1S/C8H3ClF3NS/c9-5-1-2-7(13-4-14)6(3-5)8(10,11)12/h1-3H
InChIKeyOOJRRHXHHCEPTA-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-isothiocyanato-2-(trifluoromethyl)benzene?
The IUPAC name of 4-chloro-1-isothiocyanato-2-(trifluoromethyl)benzene (CID 2736689) is 4-chloro-1-isothiocyanato-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-chloro-1-isothiocyanato-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-chloro-1-isothiocyanato-2-(trifluoromethyl)benzene is FC(F)(F)c1cc(Cl)ccc1N=C=S.
What is the InChIKey of 4-chloro-1-isothiocyanato-2-(trifluoromethyl)benzene?
The InChIKey is OOJRRHXHHCEPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF3NS/c9-5-1-2-7(13-4-14)6(3-5)8(10,11)12/h1-3H.
What are the key properties of 4-chloro-1-isothiocyanato-2-(trifluoromethyl)benzene?
4-chloro-1-isothiocyanato-2-(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 4-chloro-1-isothiocyanato-2-(trifluoromethyl)benzene is sourced from PubChem (CID 2736689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).