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

C9H3Cl4F2NO2 — CID 13338273

IUPAC1,3-dichloro-2-(2,2-dichloro-1,1-difluoroethoxy)-5-isocyanatobenzene
SMILESO=C=Nc1cc(Cl)c(OC(F)(F)C(Cl)Cl)c(Cl)c1
InChIInChI=1S/C9H3Cl4F2NO2/c10-5-1-4(16-3-17)2-6(11)7(5)18-9(14,15)8(12)13/h1-2,8H
InChIKeyNGNHNONBWFNGFB-UHFFFAOYSA-N
MW336.94 g/mol
LogP4.74
Rot. Bonds4

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

1,3-dichloro-2-(2,2-dichloro-1,1-difluoroethoxy)-5-isocyanatobenzene (PubChem CID 13338273) has the molecular formula C9H3Cl4F2NO2 and a molecular weight of 336.94 g/mol. Its IUPAC name is 1,3-dichloro-2-(2,2-dichloro-1,1-difluoroethoxy)-5-isocyanatobenzene.

Molecular Properties

Compound Name1,3-dichloro-2-(2,2-dichloro-1,1-difluoroethoxy)-5-isocyanatobenzene
PubChem CID13338273
Molecular FormulaC9H3Cl4F2NO2
Molecular Weight336.94 g/mol
Exact Mass334.89
IUPAC Name1,3-dichloro-2-(2,2-dichloro-1,1-difluoroethoxy)-5-isocyanatobenzene
SMILESO=C=Nc1cc(Cl)c(OC(F)(F)C(Cl)Cl)c(Cl)c1
InChIInChI=1S/C9H3Cl4F2NO2/c10-5-1-4(16-3-17)2-6(11)7(5)18-9(14,15)8(12)13/h1-2,8H
InChIKeyNGNHNONBWFNGFB-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-amino-(1,1,2,2-tetrafluoroethoxy)benzene
CID 5463763
3,5-Dichloro-2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline
CID 15404608
2-Chloro-4-isocyanatoanisole
CID 119947
3-Chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline
CID 53413194
3,5-Dichloro-4-(difluoromethoxy)aniline
CID 13629725
2-Chloro-1-(difluoromethoxy)-4-isothiocyanatobenzene
CID 5152198
2-Chloro-1-(difluoromethoxy)-4-isocyanatobenzene
CID 19852821
1,4-Dichloro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-isocyanatobenzene
CID 10926270
3,5-Dichloro-4-(2-chloro-1,1,2-trifluoroethoxy)benzenamine
CID 13503378
1,3-Dichloro-5-isocyanato-2-(1,1,2,2-tetrafluoroethoxy)benzene
CID 20230152
2-Chloro-4-isocyanato-1-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]benzene
CID 23285587
3,5-Dichloro-4-(3,5-difluorophenoxy)aniline
CID 13532817

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-(2,2-dichloro-1,1-difluoroethoxy)-5-isocyanatobenzene?
The IUPAC name of 1,3-dichloro-2-(2,2-dichloro-1,1-difluoroethoxy)-5-isocyanatobenzene (CID 13338273) is 1,3-dichloro-2-(2,2-dichloro-1,1-difluoroethoxy)-5-isocyanatobenzene.
What is the SMILES notation for 1,3-dichloro-2-(2,2-dichloro-1,1-difluoroethoxy)-5-isocyanatobenzene?
The canonical SMILES for 1,3-dichloro-2-(2,2-dichloro-1,1-difluoroethoxy)-5-isocyanatobenzene is O=C=Nc1cc(Cl)c(OC(F)(F)C(Cl)Cl)c(Cl)c1.
What is the InChIKey of 1,3-dichloro-2-(2,2-dichloro-1,1-difluoroethoxy)-5-isocyanatobenzene?
The InChIKey is NGNHNONBWFNGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3Cl4F2NO2/c10-5-1-4(16-3-17)2-6(11)7(5)18-9(14,15)8(12)13/h1-2,8H.
What are the key properties of 1,3-dichloro-2-(2,2-dichloro-1,1-difluoroethoxy)-5-isocyanatobenzene?
1,3-dichloro-2-(2,2-dichloro-1,1-difluoroethoxy)-5-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-2-(2,2-dichloro-1,1-difluoroethoxy)-5-isocyanatobenzene is sourced from PubChem (CID 13338273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).