1,3-dichloro-2-(3,5-difluorophenoxy)-5-isocyanatobenzene

C13H5Cl2F2NO2 — CID 23317077

IUPAC1,3-dichloro-2-(3,5-difluorophenoxy)-5-isocyanatobenzene
SMILESO=C=Nc1cc(Cl)c(Oc2cc(F)cc(F)c2)c(Cl)c1
InChIInChI=1S/C13H5Cl2F2NO2/c14-11-4-9(18-6-19)5-12(15)13(11)20-10-2-7(16)1-8(17)3-10/h1-5H
InChIKeyKBEWILTXZBLUNE-UHFFFAOYSA-N
MW316.09 g/mol
LogP5.03
Rot. Bonds3

About 1,3-dichloro-2-(3,5-difluorophenoxy)-5-isocyanatobenzene

1,3-dichloro-2-(3,5-difluorophenoxy)-5-isocyanatobenzene (PubChem CID 23317077) has the molecular formula C13H5Cl2F2NO2 and a molecular weight of 316.09 g/mol. Its IUPAC name is 1,3-dichloro-2-(3,5-difluorophenoxy)-5-isocyanatobenzene.

Molecular Properties

Compound Name1,3-dichloro-2-(3,5-difluorophenoxy)-5-isocyanatobenzene
PubChem CID23317077
Molecular FormulaC13H5Cl2F2NO2
Molecular Weight316.09 g/mol
Exact Mass314.97
IUPAC Name1,3-dichloro-2-(3,5-difluorophenoxy)-5-isocyanatobenzene
SMILESO=C=Nc1cc(Cl)c(Oc2cc(F)cc(F)c2)c(Cl)c1
InChIInChI=1S/C13H5Cl2F2NO2/c14-11-4-9(18-6-19)5-12(15)13(11)20-10-2-7(16)1-8(17)3-10/h1-5H
InChIKeyKBEWILTXZBLUNE-UHFFFAOYSA-N
XLogP5.03
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.09
LogP ≤ 55.03
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-(3,5-difluorophenoxy)-5-isocyanatobenzene?
The IUPAC name of 1,3-dichloro-2-(3,5-difluorophenoxy)-5-isocyanatobenzene (CID 23317077) is 1,3-dichloro-2-(3,5-difluorophenoxy)-5-isocyanatobenzene.
What is the SMILES notation for 1,3-dichloro-2-(3,5-difluorophenoxy)-5-isocyanatobenzene?
The canonical SMILES for 1,3-dichloro-2-(3,5-difluorophenoxy)-5-isocyanatobenzene is O=C=Nc1cc(Cl)c(Oc2cc(F)cc(F)c2)c(Cl)c1.
What is the InChIKey of 1,3-dichloro-2-(3,5-difluorophenoxy)-5-isocyanatobenzene?
The InChIKey is KBEWILTXZBLUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5Cl2F2NO2/c14-11-4-9(18-6-19)5-12(15)13(11)20-10-2-7(16)1-8(17)3-10/h1-5H.
What are the key properties of 1,3-dichloro-2-(3,5-difluorophenoxy)-5-isocyanatobenzene?
1,3-dichloro-2-(3,5-difluorophenoxy)-5-isocyanatobenzene has a molecular weight of 316.09 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-(3,5-difluorophenoxy)-5-isocyanatobenzene is sourced from PubChem (CID 23317077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).