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

C9H5Cl2F2NO2 — CID 119091684

IUPAC1-(2,2-dichloro-1,1-difluoroethoxy)-2-isocyanatobenzene
SMILESO=C=Nc1ccccc1OC(F)(F)C(Cl)Cl
InChIInChI=1S/C9H5Cl2F2NO2/c10-8(11)9(12,13)16-7-4-2-1-3-6(7)14-5-15/h1-4,8H
InChIKeyHWPZMLGWTVZKJB-UHFFFAOYSA-N
MW268.05 g/mol
LogP3.43
Rot. Bonds4

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

1-(2,2-dichloro-1,1-difluoroethoxy)-2-isocyanatobenzene (PubChem CID 119091684) 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)-2-isocyanatobenzene.

Molecular Properties

Compound Name1-(2,2-dichloro-1,1-difluoroethoxy)-2-isocyanatobenzene
PubChem CID119091684
Molecular FormulaC9H5Cl2F2NO2
Molecular Weight268.05 g/mol
Exact Mass266.97
IUPAC Name1-(2,2-dichloro-1,1-difluoroethoxy)-2-isocyanatobenzene
SMILESO=C=Nc1ccccc1OC(F)(F)C(Cl)Cl
InChIInChI=1S/C9H5Cl2F2NO2/c10-8(11)9(12,13)16-7-4-2-1-3-6(7)14-5-15/h1-4,8H
InChIKeyHWPZMLGWTVZKJB-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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Related Compounds

1-isocyanato-2-(trifluoromethoxy)benzene
CID 608953
dichloromethane;1-isocyanato-2-(trifluoromethoxy)benzene
CID 158893316
1-isocyanato-2-(2-isocyanatophenoxy)benzene;isocyanic acid
CID 175007682
2-bromo-1-isocyanato-3-(trifluoromethoxy)benzene
CID 169354253
1-isocyanato-2-(trifluoromethyl)benzene
CID 16794
1-isocyanato-2-[3-(trifluoromethyl)phenoxy]benzene
CID 162043623
4-chloro-2-(2-fluoropropan-2-yloxy)-1-isocyanatobenzene
CID 88740362
benzene;1,2-diisocyanatobenzene
CID 159551146
1,4-dichloro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-isocyanatobenzene
CID 10926270
1,2-diisocyanatobenzene;ethene
CID 159765986
1-isocyanato-2-prop-2-enoxybenzene
CID 20727496
1-isocyanato-2-(2-isocyanatophenyl)benzene
CID 15935085

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dichloro-1,1-difluoroethoxy)-2-isocyanatobenzene?
The IUPAC name of 1-(2,2-dichloro-1,1-difluoroethoxy)-2-isocyanatobenzene (CID 119091684) is 1-(2,2-dichloro-1,1-difluoroethoxy)-2-isocyanatobenzene.
What is the SMILES notation for 1-(2,2-dichloro-1,1-difluoroethoxy)-2-isocyanatobenzene?
The canonical SMILES for 1-(2,2-dichloro-1,1-difluoroethoxy)-2-isocyanatobenzene is O=C=Nc1ccccc1OC(F)(F)C(Cl)Cl.
What is the InChIKey of 1-(2,2-dichloro-1,1-difluoroethoxy)-2-isocyanatobenzene?
The InChIKey is HWPZMLGWTVZKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2F2NO2/c10-8(11)9(12,13)16-7-4-2-1-3-6(7)14-5-15/h1-4,8H.
What are the key properties of 1-(2,2-dichloro-1,1-difluoroethoxy)-2-isocyanatobenzene?
1-(2,2-dichloro-1,1-difluoroethoxy)-2-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)-2-isocyanatobenzene is sourced from PubChem (CID 119091684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).