1-(2,2-dichloro-1,1-difluoroethoxy)-4-isocyanatobenzene

C9H5Cl2F2NO2 — CID 3016944

IUPAC1-(2,2-dichloro-1,1-difluoroethoxy)-4-isocyanatobenzene
SMILESO=C=Nc1ccc(OC(F)(F)C(Cl)Cl)cc1
InChIInChI=1S/C9H5Cl2F2NO2/c10-8(11)9(12,13)16-7-3-1-6(2-4-7)14-5-15/h1-4,8H
InChIKeyQHTKVCGDWAOTGS-UHFFFAOYSA-N
MW268.05 g/mol
LogP3.43
Rot. Bonds4

About 1-(2,2-dichloro-1,1-difluoroethoxy)-4-isocyanatobenzene

1-(2,2-dichloro-1,1-difluoroethoxy)-4-isocyanatobenzene (PubChem CID 3016944) has the molecular formula C9H5Cl2F2NO2 and a molecular weight of 268.05 g/mol. Its IUPAC name is 1-(2,2-dichloro-1,1-difluoroethoxy)-4-isocyanatobenzene.

Molecular Properties

Compound Name1-(2,2-dichloro-1,1-difluoroethoxy)-4-isocyanatobenzene
PubChem CID3016944
Molecular FormulaC9H5Cl2F2NO2
Molecular Weight268.05 g/mol
Exact Mass266.97
IUPAC Name1-(2,2-dichloro-1,1-difluoroethoxy)-4-isocyanatobenzene
SMILESO=C=Nc1ccc(OC(F)(F)C(Cl)Cl)cc1
InChIInChI=1S/C9H5Cl2F2NO2/c10-8(11)9(12,13)16-7-3-1-6(2-4-7)14-5-15/h1-4,8H
InChIKeyQHTKVCGDWAOTGS-UHFFFAOYSA-N
XLogP3.43
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.05
LogP ≤ 53.43
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 1-(2,2-dichloro-1,1-difluoroethoxy)-4-isocyanatobenzene?
The IUPAC name of 1-(2,2-dichloro-1,1-difluoroethoxy)-4-isocyanatobenzene (CID 3016944) is 1-(2,2-dichloro-1,1-difluoroethoxy)-4-isocyanatobenzene.
What is the SMILES notation for 1-(2,2-dichloro-1,1-difluoroethoxy)-4-isocyanatobenzene?
The canonical SMILES for 1-(2,2-dichloro-1,1-difluoroethoxy)-4-isocyanatobenzene is O=C=Nc1ccc(OC(F)(F)C(Cl)Cl)cc1.
What is the InChIKey of 1-(2,2-dichloro-1,1-difluoroethoxy)-4-isocyanatobenzene?
The InChIKey is QHTKVCGDWAOTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2F2NO2/c10-8(11)9(12,13)16-7-3-1-6(2-4-7)14-5-15/h1-4,8H.
What are the key properties of 1-(2,2-dichloro-1,1-difluoroethoxy)-4-isocyanatobenzene?
1-(2,2-dichloro-1,1-difluoroethoxy)-4-isocyanatobenzene has a molecular weight of 268.05 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dichloro-1,1-difluoroethoxy)-4-isocyanatobenzene is sourced from PubChem (CID 3016944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).