1,3,4-trichloro-5-(2,2-dichloro-1,1-difluoroethoxy)-2-isothiocyanatobenzene

C9H2Cl5F2NOS — CID 154126702

IUPAC1,3,4-trichloro-5-(2,2-dichloro-1,1-difluoroethoxy)-2-isothiocyanatobenzene
SMILESFC(F)(Oc1cc(Cl)c(N=C=S)c(Cl)c1Cl)C(Cl)Cl
InChIInChI=1S/C9H2Cl5F2NOS/c10-3-1-4(18-9(15,16)8(13)14)5(11)6(12)7(3)17-2-19/h1,8H
InChIKeyILSZAGIVTKECDQ-UHFFFAOYSA-N
MW387.45 g/mol
LogP6.16
Rot. Bonds4

About 1,3,4-trichloro-5-(2,2-dichloro-1,1-difluoroethoxy)-2-isothiocyanatobenzene

1,3,4-trichloro-5-(2,2-dichloro-1,1-difluoroethoxy)-2-isothiocyanatobenzene (PubChem CID 154126702) has the molecular formula C9H2Cl5F2NOS and a molecular weight of 387.45 g/mol. Its IUPAC name is 1,3,4-trichloro-5-(2,2-dichloro-1,1-difluoroethoxy)-2-isothiocyanatobenzene.

Molecular Properties

Compound Name1,3,4-trichloro-5-(2,2-dichloro-1,1-difluoroethoxy)-2-isothiocyanatobenzene
PubChem CID154126702
Molecular FormulaC9H2Cl5F2NOS
Molecular Weight387.45 g/mol
Exact Mass384.83
IUPAC Name1,3,4-trichloro-5-(2,2-dichloro-1,1-difluoroethoxy)-2-isothiocyanatobenzene
SMILESFC(F)(Oc1cc(Cl)c(N=C=S)c(Cl)c1Cl)C(Cl)Cl
InChIInChI=1S/C9H2Cl5F2NOS/c10-3-1-4(18-9(15,16)8(13)14)5(11)6(12)7(3)17-2-19/h1,8H
InChIKeyILSZAGIVTKECDQ-UHFFFAOYSA-N
XLogP6.16
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.45
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,4-Dichloro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-isocyanatobenzene
CID 10926270
3,5-Dichloro-4-(2,2-dichloro-1,1-difluoroethoxy)phenyl isocyanate
CID 13338273
4-(2-Chloro-1,1,2-trifluoroethoxy)-2,5-dichlorobenzenamine
CID 13517290
2,3-Dichloro-4-(2-chloro-1,1,2-trifluoroethoxy)aniline
CID 56609354
1,4-Dichloro-2-(1,1,2,2,3,3-hexafluoropropoxy)-5-isocyanatobenzene
CID 175410179
1,3,4-Trichloro-2-isocyanato-5-(trifluoromethoxy)-benzene
CID 14346022
2,3,6-Trichloro-4-(trifluoromethoxy)aniline
CID 14346023
2-Azido-1,3,4-trichloro-5-(trifluoromethoxy)benzene
CID 150171666
1,3-Dichloro-5-(2,2-dichloro-1,1-difluoroethoxy)-2-isocyanatobenzene
CID 154196429
1-(Diaminomethylidene)-2-[2,3,6-trichloro-4-(trifluoromethoxy)phenyl]guanidine
CID 168602977
2-chloro-N'-[2,3,6-trichloro-4-(trifluoromethoxy)phenyl]ethanimidamide
CID 169366658
2,3,6-Trichloro-4-ethoxyaniline
CID 130156240

Frequently Asked Questions

What is the IUPAC name of 1,3,4-trichloro-5-(2,2-dichloro-1,1-difluoroethoxy)-2-isothiocyanatobenzene?
The IUPAC name of 1,3,4-trichloro-5-(2,2-dichloro-1,1-difluoroethoxy)-2-isothiocyanatobenzene (CID 154126702) is 1,3,4-trichloro-5-(2,2-dichloro-1,1-difluoroethoxy)-2-isothiocyanatobenzene.
What is the SMILES notation for 1,3,4-trichloro-5-(2,2-dichloro-1,1-difluoroethoxy)-2-isothiocyanatobenzene?
The canonical SMILES for 1,3,4-trichloro-5-(2,2-dichloro-1,1-difluoroethoxy)-2-isothiocyanatobenzene is FC(F)(Oc1cc(Cl)c(N=C=S)c(Cl)c1Cl)C(Cl)Cl.
What is the InChIKey of 1,3,4-trichloro-5-(2,2-dichloro-1,1-difluoroethoxy)-2-isothiocyanatobenzene?
The InChIKey is ILSZAGIVTKECDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2Cl5F2NOS/c10-3-1-4(18-9(15,16)8(13)14)5(11)6(12)7(3)17-2-19/h1,8H.
What are the key properties of 1,3,4-trichloro-5-(2,2-dichloro-1,1-difluoroethoxy)-2-isothiocyanatobenzene?
1,3,4-trichloro-5-(2,2-dichloro-1,1-difluoroethoxy)-2-isothiocyanatobenzene has a molecular weight of 387.45 g/mol, XLogP of 6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-trichloro-5-(2,2-dichloro-1,1-difluoroethoxy)-2-isothiocyanatobenzene is sourced from PubChem (CID 154126702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).