1-chloro-4-isocyanato-2-(trifluoromethoxy)benzene

C8H3ClF3NO2 — CID 86652696

IUPAC1-chloro-4-isocyanato-2-(trifluoromethoxy)benzene
SMILESO=C=Nc1ccc(Cl)c(OC(F)(F)F)c1
InChIInChI=1S/C8H3ClF3NO2/c9-6-2-1-5(13-4-14)3-7(6)15-8(10,11)12/h1-3H
InChIKeyCZOOOJDGIBTEOZ-UHFFFAOYSA-N
MW237.56 g/mol
LogP3.21
Rot. Bonds2

About 1-chloro-4-isocyanato-2-(trifluoromethoxy)benzene

1-chloro-4-isocyanato-2-(trifluoromethoxy)benzene (PubChem CID 86652696) has the molecular formula C8H3ClF3NO2 and a molecular weight of 237.56 g/mol. Its IUPAC name is 1-chloro-4-isocyanato-2-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-chloro-4-isocyanato-2-(trifluoromethoxy)benzene
PubChem CID86652696
Molecular FormulaC8H3ClF3NO2
Molecular Weight237.56 g/mol
Exact Mass236.98
IUPAC Name1-chloro-4-isocyanato-2-(trifluoromethoxy)benzene
SMILESO=C=Nc1ccc(Cl)c(OC(F)(F)F)c1
InChIInChI=1S/C8H3ClF3NO2/c9-6-2-1-5(13-4-14)3-7(6)15-8(10,11)12/h1-3H
InChIKeyCZOOOJDGIBTEOZ-UHFFFAOYSA-N
XLogP3.21
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.56
LogP ≤ 53.21
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-chloro-4-isocyanato-2-(trifluoromethoxy)benzene?
The IUPAC name of 1-chloro-4-isocyanato-2-(trifluoromethoxy)benzene (CID 86652696) is 1-chloro-4-isocyanato-2-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-chloro-4-isocyanato-2-(trifluoromethoxy)benzene?
The canonical SMILES for 1-chloro-4-isocyanato-2-(trifluoromethoxy)benzene is O=C=Nc1ccc(Cl)c(OC(F)(F)F)c1.
What is the InChIKey of 1-chloro-4-isocyanato-2-(trifluoromethoxy)benzene?
The InChIKey is CZOOOJDGIBTEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF3NO2/c9-6-2-1-5(13-4-14)3-7(6)15-8(10,11)12/h1-3H.
What are the key properties of 1-chloro-4-isocyanato-2-(trifluoromethoxy)benzene?
1-chloro-4-isocyanato-2-(trifluoromethoxy)benzene has a molecular weight of 237.56 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-isocyanato-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 86652696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).