1-chloro-3-isocyanato-5-(2,2,2-trifluoroethoxy)benzene

C9H5ClF3NO2 — CID 155225222

IUPAC1-chloro-3-isocyanato-5-(2,2,2-trifluoroethoxy)benzene
SMILESO=C=Nc1cc(Cl)cc(OCC(F)(F)F)c1
InChIInChI=1S/C9H5ClF3NO2/c10-6-1-7(14-5-15)3-8(2-6)16-4-9(11,12)13/h1-3H,4H2
InChIKeySXNOEBWOWMPNAP-UHFFFAOYSA-N
MW251.59 g/mol
LogP3.25
Rot. Bonds3

About 1-chloro-3-isocyanato-5-(2,2,2-trifluoroethoxy)benzene

1-chloro-3-isocyanato-5-(2,2,2-trifluoroethoxy)benzene (PubChem CID 155225222) has the molecular formula C9H5ClF3NO2 and a molecular weight of 251.59 g/mol. Its IUPAC name is 1-chloro-3-isocyanato-5-(2,2,2-trifluoroethoxy)benzene.

Molecular Properties

Compound Name1-chloro-3-isocyanato-5-(2,2,2-trifluoroethoxy)benzene
PubChem CID155225222
Molecular FormulaC9H5ClF3NO2
Molecular Weight251.59 g/mol
Exact Mass251.00
IUPAC Name1-chloro-3-isocyanato-5-(2,2,2-trifluoroethoxy)benzene
SMILESO=C=Nc1cc(Cl)cc(OCC(F)(F)F)c1
InChIInChI=1S/C9H5ClF3NO2/c10-6-1-7(14-5-15)3-8(2-6)16-4-9(11,12)13/h1-3H,4H2
InChIKeySXNOEBWOWMPNAP-UHFFFAOYSA-N
XLogP3.25
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.59
LogP ≤ 53.25
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-3-isocyanato-5-(2,2,2-trifluoroethoxy)benzene?
The IUPAC name of 1-chloro-3-isocyanato-5-(2,2,2-trifluoroethoxy)benzene (CID 155225222) is 1-chloro-3-isocyanato-5-(2,2,2-trifluoroethoxy)benzene.
What is the SMILES notation for 1-chloro-3-isocyanato-5-(2,2,2-trifluoroethoxy)benzene?
The canonical SMILES for 1-chloro-3-isocyanato-5-(2,2,2-trifluoroethoxy)benzene is O=C=Nc1cc(Cl)cc(OCC(F)(F)F)c1.
What is the InChIKey of 1-chloro-3-isocyanato-5-(2,2,2-trifluoroethoxy)benzene?
The InChIKey is SXNOEBWOWMPNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF3NO2/c10-6-1-7(14-5-15)3-8(2-6)16-4-9(11,12)13/h1-3H,4H2.
What are the key properties of 1-chloro-3-isocyanato-5-(2,2,2-trifluoroethoxy)benzene?
1-chloro-3-isocyanato-5-(2,2,2-trifluoroethoxy)benzene has a molecular weight of 251.59 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-isocyanato-5-(2,2,2-trifluoroethoxy)benzene is sourced from PubChem (CID 155225222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).