1,3-dichloro-2-isocyanato-5-(trifluoromethoxy)benzene

C8H2Cl2F3NO2 — CID 45156947

IUPAC1,3-dichloro-2-isocyanato-5-(trifluoromethoxy)benzene
SMILESO=C=Nc1c(Cl)cc(OC(F)(F)F)cc1Cl
InChIInChI=1S/C8H2Cl2F3NO2/c9-5-1-4(16-8(11,12)13)2-6(10)7(5)14-3-15/h1-2H
InChIKeyDPLVYMLTELJBFG-UHFFFAOYSA-N
MW272.01 g/mol
LogP3.86
Rot. Bonds2

About 1,3-dichloro-2-isocyanato-5-(trifluoromethoxy)benzene

1,3-dichloro-2-isocyanato-5-(trifluoromethoxy)benzene (PubChem CID 45156947) has the molecular formula C8H2Cl2F3NO2 and a molecular weight of 272.01 g/mol. Its IUPAC name is 1,3-dichloro-2-isocyanato-5-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1,3-dichloro-2-isocyanato-5-(trifluoromethoxy)benzene
PubChem CID45156947
Molecular FormulaC8H2Cl2F3NO2
Molecular Weight272.01 g/mol
Exact Mass270.94
IUPAC Name1,3-dichloro-2-isocyanato-5-(trifluoromethoxy)benzene
SMILESO=C=Nc1c(Cl)cc(OC(F)(F)F)cc1Cl
InChIInChI=1S/C8H2Cl2F3NO2/c9-5-1-4(16-8(11,12)13)2-6(10)7(5)14-3-15/h1-2H
InChIKeyDPLVYMLTELJBFG-UHFFFAOYSA-N
XLogP3.86
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.01
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-isocyanato-5-(trifluoromethoxy)benzene?
The IUPAC name of 1,3-dichloro-2-isocyanato-5-(trifluoromethoxy)benzene (CID 45156947) is 1,3-dichloro-2-isocyanato-5-(trifluoromethoxy)benzene.
What is the SMILES notation for 1,3-dichloro-2-isocyanato-5-(trifluoromethoxy)benzene?
The canonical SMILES for 1,3-dichloro-2-isocyanato-5-(trifluoromethoxy)benzene is O=C=Nc1c(Cl)cc(OC(F)(F)F)cc1Cl.
What is the InChIKey of 1,3-dichloro-2-isocyanato-5-(trifluoromethoxy)benzene?
The InChIKey is DPLVYMLTELJBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2Cl2F3NO2/c9-5-1-4(16-8(11,12)13)2-6(10)7(5)14-3-15/h1-2H.
What are the key properties of 1,3-dichloro-2-isocyanato-5-(trifluoromethoxy)benzene?
1,3-dichloro-2-isocyanato-5-(trifluoromethoxy)benzene has a molecular weight of 272.01 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-isocyanato-5-(trifluoromethoxy)benzene is sourced from PubChem (CID 45156947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).