2-chloro-4-[chloro(difluoro)methoxy]-1-isocyanatobenzene

C8H3Cl2F2NO2 — CID 54083285

IUPAC2-chloro-4-[chloro(difluoro)methoxy]-1-isocyanatobenzene
SMILESO=C=Nc1ccc(OC(F)(F)Cl)cc1Cl
InChIInChI=1S/C8H3Cl2F2NO2/c9-6-3-5(15-8(10,11)12)1-2-7(6)13-4-14/h1-3H
InChIKeyMOQJAGVYVOWNOS-UHFFFAOYSA-N
MW254.02 g/mol
LogP3.48
Rot. Bonds3

About 2-chloro-4-[chloro(difluoro)methoxy]-1-isocyanatobenzene

2-chloro-4-[chloro(difluoro)methoxy]-1-isocyanatobenzene (PubChem CID 54083285) has the molecular formula C8H3Cl2F2NO2 and a molecular weight of 254.02 g/mol. Its IUPAC name is 2-chloro-4-[chloro(difluoro)methoxy]-1-isocyanatobenzene.

Molecular Properties

Compound Name2-chloro-4-[chloro(difluoro)methoxy]-1-isocyanatobenzene
PubChem CID54083285
Molecular FormulaC8H3Cl2F2NO2
Molecular Weight254.02 g/mol
Exact Mass252.95
IUPAC Name2-chloro-4-[chloro(difluoro)methoxy]-1-isocyanatobenzene
SMILESO=C=Nc1ccc(OC(F)(F)Cl)cc1Cl
InChIInChI=1S/C8H3Cl2F2NO2/c9-6-3-5(15-8(10,11)12)1-2-7(6)13-4-14/h1-3H
InChIKeyMOQJAGVYVOWNOS-UHFFFAOYSA-N
XLogP3.48
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.02
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 2-chloro-4-[chloro(difluoro)methoxy]-1-isocyanatobenzene?
The IUPAC name of 2-chloro-4-[chloro(difluoro)methoxy]-1-isocyanatobenzene (CID 54083285) is 2-chloro-4-[chloro(difluoro)methoxy]-1-isocyanatobenzene.
What is the SMILES notation for 2-chloro-4-[chloro(difluoro)methoxy]-1-isocyanatobenzene?
The canonical SMILES for 2-chloro-4-[chloro(difluoro)methoxy]-1-isocyanatobenzene is O=C=Nc1ccc(OC(F)(F)Cl)cc1Cl.
What is the InChIKey of 2-chloro-4-[chloro(difluoro)methoxy]-1-isocyanatobenzene?
The InChIKey is MOQJAGVYVOWNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Cl2F2NO2/c9-6-3-5(15-8(10,11)12)1-2-7(6)13-4-14/h1-3H.
What are the key properties of 2-chloro-4-[chloro(difluoro)methoxy]-1-isocyanatobenzene?
2-chloro-4-[chloro(difluoro)methoxy]-1-isocyanatobenzene has a molecular weight of 254.02 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[chloro(difluoro)methoxy]-1-isocyanatobenzene is sourced from PubChem (CID 54083285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).