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

C9H3Cl4F2NO2 — CID 154196429

IUPAC1,3-dichloro-5-(2,2-dichloro-1,1-difluoroethoxy)-2-isocyanatobenzene
SMILESO=C=Nc1c(Cl)cc(OC(F)(F)C(Cl)Cl)cc1Cl
InChIInChI=1S/C9H3Cl4F2NO2/c10-5-1-4(18-9(14,15)8(12)13)2-6(11)7(5)16-3-17/h1-2,8H
InChIKeyCXJXQVCIENGVSG-UHFFFAOYSA-N
MW336.94 g/mol
LogP4.74
Rot. Bonds4

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

1,3-dichloro-5-(2,2-dichloro-1,1-difluoroethoxy)-2-isocyanatobenzene (PubChem CID 154196429) has the molecular formula C9H3Cl4F2NO2 and a molecular weight of 336.94 g/mol. Its IUPAC name is 1,3-dichloro-5-(2,2-dichloro-1,1-difluoroethoxy)-2-isocyanatobenzene.

Molecular Properties

Compound Name1,3-dichloro-5-(2,2-dichloro-1,1-difluoroethoxy)-2-isocyanatobenzene
PubChem CID154196429
Molecular FormulaC9H3Cl4F2NO2
Molecular Weight336.94 g/mol
Exact Mass334.89
IUPAC Name1,3-dichloro-5-(2,2-dichloro-1,1-difluoroethoxy)-2-isocyanatobenzene
SMILESO=C=Nc1c(Cl)cc(OC(F)(F)C(Cl)Cl)cc1Cl
InChIInChI=1S/C9H3Cl4F2NO2/c10-5-1-4(18-9(14,15)8(12)13)2-6(11)7(5)16-3-17/h1-2,8H
InChIKeyCXJXQVCIENGVSG-UHFFFAOYSA-N
XLogP4.74
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.94
LogP ≤ 54.74
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

2,6-Dichloro-4-(trifluoromethoxy)aniline
CID 688247
2-Chloro-1-isocyanato-4-(trifluoromethoxy)benzene
CID 10399286
1,3-Dichloro-2-isocyanato-5-(trifluoromethoxy)benzene
CID 45156947
1,4-Dichloro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-isocyanatobenzene
CID 10926270
1,3-Dichloro-5-isocyanato-2-(1,1,2,2-tetrafluoroethoxy)benzene
CID 20230152
1-(2,2-Dichloro-1,1-difluoroethoxy)-4-isocyanatobenzene
CID 3016944
3,5-Dichloro-4-(2,2-dichloro-1,1-difluoroethoxy)phenyl isocyanate
CID 13338273
1,3-Dichloro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-isocyanatobenzene
CID 13935671
4-(2,2-Dichloro-1,1-difluoroethoxy)-2-fluoro-1-isocyanatobenzene
CID 14823071
2-Chloro-1-(2-chloro-1,1,2-trifluoroethoxy)-4-isocyanatobenzene
CID 20158505
1-(2-Chloro-1,1,2-trifluoroethoxy)-4-isocyanatobenzene
CID 20283192
2-Chloro-4-(2-chloro-1,1,2,2-tetrafluoroethoxy)-1-isocyanatobenzene
CID 20303067

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-5-(2,2-dichloro-1,1-difluoroethoxy)-2-isocyanatobenzene?
The IUPAC name of 1,3-dichloro-5-(2,2-dichloro-1,1-difluoroethoxy)-2-isocyanatobenzene (CID 154196429) is 1,3-dichloro-5-(2,2-dichloro-1,1-difluoroethoxy)-2-isocyanatobenzene.
What is the SMILES notation for 1,3-dichloro-5-(2,2-dichloro-1,1-difluoroethoxy)-2-isocyanatobenzene?
The canonical SMILES for 1,3-dichloro-5-(2,2-dichloro-1,1-difluoroethoxy)-2-isocyanatobenzene is O=C=Nc1c(Cl)cc(OC(F)(F)C(Cl)Cl)cc1Cl.
What is the InChIKey of 1,3-dichloro-5-(2,2-dichloro-1,1-difluoroethoxy)-2-isocyanatobenzene?
The InChIKey is CXJXQVCIENGVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3Cl4F2NO2/c10-5-1-4(18-9(14,15)8(12)13)2-6(11)7(5)16-3-17/h1-2,8H.
What are the key properties of 1,3-dichloro-5-(2,2-dichloro-1,1-difluoroethoxy)-2-isocyanatobenzene?
1,3-dichloro-5-(2,2-dichloro-1,1-difluoroethoxy)-2-isocyanatobenzene has a molecular weight of 336.94 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-5-(2,2-dichloro-1,1-difluoroethoxy)-2-isocyanatobenzene is sourced from PubChem (CID 154196429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).