1-chloro-5-iodo-4-isocyanato-2-(trifluoromethyl)benzene

C8H2ClF3INO — CID 169353049

IUPAC1-chloro-5-iodo-4-isocyanato-2-(trifluoromethyl)benzene
SMILESO=C=Nc1cc(C(F)(F)F)c(Cl)cc1I
InChIInChI=1S/C8H2ClF3INO/c9-5-2-6(13)7(14-3-15)1-4(5)8(10,11)12/h1-2H
InChIKeyQIUWPQFVVFKDAR-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.93
Rot. Bonds1

About 1-chloro-5-iodo-4-isocyanato-2-(trifluoromethyl)benzene

1-chloro-5-iodo-4-isocyanato-2-(trifluoromethyl)benzene (PubChem CID 169353049) has the molecular formula C8H2ClF3INO and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-chloro-5-iodo-4-isocyanato-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-chloro-5-iodo-4-isocyanato-2-(trifluoromethyl)benzene
PubChem CID169353049
Molecular FormulaC8H2ClF3INO
Molecular Weight347.46 g/mol
Exact Mass346.88
IUPAC Name1-chloro-5-iodo-4-isocyanato-2-(trifluoromethyl)benzene
SMILESO=C=Nc1cc(C(F)(F)F)c(Cl)cc1I
InChIInChI=1S/C8H2ClF3INO/c9-5-2-6(13)7(14-3-15)1-4(5)8(10,11)12/h1-2H
InChIKeyQIUWPQFVVFKDAR-UHFFFAOYSA-N
XLogP3.93
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-iodo-4-isocyanato-2-(trifluoromethyl)benzene?
The IUPAC name of 1-chloro-5-iodo-4-isocyanato-2-(trifluoromethyl)benzene (CID 169353049) is 1-chloro-5-iodo-4-isocyanato-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-chloro-5-iodo-4-isocyanato-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-chloro-5-iodo-4-isocyanato-2-(trifluoromethyl)benzene is O=C=Nc1cc(C(F)(F)F)c(Cl)cc1I.
What is the InChIKey of 1-chloro-5-iodo-4-isocyanato-2-(trifluoromethyl)benzene?
The InChIKey is QIUWPQFVVFKDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2ClF3INO/c9-5-2-6(13)7(14-3-15)1-4(5)8(10,11)12/h1-2H.
What are the key properties of 1-chloro-5-iodo-4-isocyanato-2-(trifluoromethyl)benzene?
1-chloro-5-iodo-4-isocyanato-2-(trifluoromethyl)benzene has a molecular weight of 347.46 g/mol, XLogP of 3.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-iodo-4-isocyanato-2-(trifluoromethyl)benzene is sourced from PubChem (CID 169353049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).