1,3-dichloro-2-isothiocyanato-5-(trifluoromethyl)benzene

C8H2Cl2F3NS — CID 135019947

IUPAC1,3-dichloro-2-isothiocyanato-5-(trifluoromethyl)benzene
SMILESFC(F)(F)c1cc(Cl)c(N=C=S)c(Cl)c1
InChIInChI=1S/C8H2Cl2F3NS/c9-5-1-4(8(11,12)13)2-6(10)7(5)14-3-15/h1-2H
InChIKeyBNSKRPFBEWOZRO-UHFFFAOYSA-N
MW272.08 g/mol
LogP4.75
Rot. Bonds1

About 1,3-dichloro-2-isothiocyanato-5-(trifluoromethyl)benzene

1,3-dichloro-2-isothiocyanato-5-(trifluoromethyl)benzene (PubChem CID 135019947) has the molecular formula C8H2Cl2F3NS and a molecular weight of 272.08 g/mol. Its IUPAC name is 1,3-dichloro-2-isothiocyanato-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1,3-dichloro-2-isothiocyanato-5-(trifluoromethyl)benzene
PubChem CID135019947
Molecular FormulaC8H2Cl2F3NS
Molecular Weight272.08 g/mol
Exact Mass270.92
IUPAC Name1,3-dichloro-2-isothiocyanato-5-(trifluoromethyl)benzene
SMILESFC(F)(F)c1cc(Cl)c(N=C=S)c(Cl)c1
InChIInChI=1S/C8H2Cl2F3NS/c9-5-1-4(8(11,12)13)2-6(10)7(5)14-3-15/h1-2H
InChIKeyBNSKRPFBEWOZRO-UHFFFAOYSA-N
XLogP4.75
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.08
LogP ≤ 54.75
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

4-Amino-3,5-dichlorobenzotrifluoride
CID 141094
2-Chloro-5-(trifluoromethyl)phenyl isothiocyanate
CID 141005
2-Chloro-4-methylphenyl isothiocyanate
CID 143529
2-Chloro-1-isothiocyanato-4-(trifluoromethyl)benzene
CID 2736688
2-Chloro-4-(trifluoromethyl)phenyl isocyanate
CID 5102533
2-Chloro-6-(trifluoromethyl)phenyl isocyanate
CID 5142393
4-Chloro-2-(trifluoromethyl)phenyl isothiocyanate
CID 2736689
2,6-Dichloro-4-(perfluoropropan-2-yl)aniline
CID 10019496
2-Azido-1,3-dichloro-5-(trifluoromethyl)benzene
CID 19778409
2-Chloro-1-isothiocyanato-3-trifluoromethylbenzene
CID 54543018
(2,6-Dichloro-4-trifluoromethyl-phenylazo)-acetonitrile
CID 126508059
1-Chloro-2-isothiocyanato-3,5-dimethylbenzene
CID 7131397

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-isothiocyanato-5-(trifluoromethyl)benzene?
The IUPAC name of 1,3-dichloro-2-isothiocyanato-5-(trifluoromethyl)benzene (CID 135019947) is 1,3-dichloro-2-isothiocyanato-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1,3-dichloro-2-isothiocyanato-5-(trifluoromethyl)benzene?
The canonical SMILES for 1,3-dichloro-2-isothiocyanato-5-(trifluoromethyl)benzene is FC(F)(F)c1cc(Cl)c(N=C=S)c(Cl)c1.
What is the InChIKey of 1,3-dichloro-2-isothiocyanato-5-(trifluoromethyl)benzene?
The InChIKey is BNSKRPFBEWOZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2Cl2F3NS/c9-5-1-4(8(11,12)13)2-6(10)7(5)14-3-15/h1-2H.
What are the key properties of 1,3-dichloro-2-isothiocyanato-5-(trifluoromethyl)benzene?
1,3-dichloro-2-isothiocyanato-5-(trifluoromethyl)benzene has a molecular weight of 272.08 g/mol, XLogP of 4.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-isothiocyanato-5-(trifluoromethyl)benzene is sourced from PubChem (CID 135019947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).