1,4-dichloro-2-nitro-5-(1,1,2,2,2-pentafluoroethoxy)benzene

C8H2Cl2F5NO3 — CID 23052546

IUPAC1,4-dichloro-2-nitro-5-(1,1,2,2,2-pentafluoroethoxy)benzene
SMILESO=[N+]([O-])c1cc(Cl)c(OC(F)(F)C(F)(F)F)cc1Cl
InChIInChI=1S/C8H2Cl2F5NO3/c9-3-2-6(4(10)1-5(3)16(17)18)19-8(14,15)7(11,12)13/h1-2H
InChIKeyZAKDMEWICIMFDD-UHFFFAOYSA-N
MW326.00 g/mol
LogP4.44
Rot. Bonds3

About 1,4-dichloro-2-nitro-5-(1,1,2,2,2-pentafluoroethoxy)benzene

1,4-dichloro-2-nitro-5-(1,1,2,2,2-pentafluoroethoxy)benzene (PubChem CID 23052546) has the molecular formula C8H2Cl2F5NO3 and a molecular weight of 326.00 g/mol. Its IUPAC name is 1,4-dichloro-2-nitro-5-(1,1,2,2,2-pentafluoroethoxy)benzene.

Molecular Properties

Compound Name1,4-dichloro-2-nitro-5-(1,1,2,2,2-pentafluoroethoxy)benzene
PubChem CID23052546
Molecular FormulaC8H2Cl2F5NO3
Molecular Weight326.00 g/mol
Exact Mass324.93
IUPAC Name1,4-dichloro-2-nitro-5-(1,1,2,2,2-pentafluoroethoxy)benzene
SMILESO=[N+]([O-])c1cc(Cl)c(OC(F)(F)C(F)(F)F)cc1Cl
InChIInChI=1S/C8H2Cl2F5NO3/c9-3-2-6(4(10)1-5(3)16(17)18)19-8(14,15)7(11,12)13/h1-2H
InChIKeyZAKDMEWICIMFDD-UHFFFAOYSA-N
XLogP4.44
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.00
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1,4-dichloro-2-(2,5-dichloro-4-nitrophenoxy)-5-nitrobenzene
CID 57162217
(2,5-dichloro-4-nitrophenoxy)-trimethylsilane
CID 167719977
1-chloro-4-[chloro(difluoro)methoxy]-2-fluoro-5-nitrobenzene
CID 71669366
1-chloro-5-(difluoromethoxy)-4-methyl-2-nitrobenzene
CID 118850656
2-chloro-5-methyl-1-nitro-3-(trifluoromethoxy)benzene
CID 118799998
1-chloro-4-methyl-2-nitro-5-(trifluoromethyl)benzene
CID 91757389
1-bromo-4-chloro-2-methoxy-5-nitrobenzene
CID 126419830
4-chloro-5-nitro-2-(1,1,2,2,2-pentafluoroethyl)pyridine
CID 86811579
1-(5-chloro-2,4-dinitrophenyl)-2,2,2-trifluoroethanone
CID 167314064
1-chloro-4-nitro-2-(trifluoromethoxy)benzene
CID 71669332
1-chloro-5-(5-chloro-2-fluoro-4-nitrophenyl)sulfanyl-4-fluoro-2-nitrobenzene
CID 175114073
1,2,4-trichloro-5-[(4-chloro-3-nitrophenyl)methoxy]benzene
CID 43350426

Frequently Asked Questions

What is the IUPAC name of 1,4-dichloro-2-nitro-5-(1,1,2,2,2-pentafluoroethoxy)benzene?
The IUPAC name of 1,4-dichloro-2-nitro-5-(1,1,2,2,2-pentafluoroethoxy)benzene (CID 23052546) is 1,4-dichloro-2-nitro-5-(1,1,2,2,2-pentafluoroethoxy)benzene.
What is the SMILES notation for 1,4-dichloro-2-nitro-5-(1,1,2,2,2-pentafluoroethoxy)benzene?
The canonical SMILES for 1,4-dichloro-2-nitro-5-(1,1,2,2,2-pentafluoroethoxy)benzene is O=[N+]([O-])c1cc(Cl)c(OC(F)(F)C(F)(F)F)cc1Cl.
What is the InChIKey of 1,4-dichloro-2-nitro-5-(1,1,2,2,2-pentafluoroethoxy)benzene?
The InChIKey is ZAKDMEWICIMFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2Cl2F5NO3/c9-3-2-6(4(10)1-5(3)16(17)18)19-8(14,15)7(11,12)13/h1-2H.
What are the key properties of 1,4-dichloro-2-nitro-5-(1,1,2,2,2-pentafluoroethoxy)benzene?
1,4-dichloro-2-nitro-5-(1,1,2,2,2-pentafluoroethoxy)benzene has a molecular weight of 326.00 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dichloro-2-nitro-5-(1,1,2,2,2-pentafluoroethoxy)benzene is sourced from PubChem (CID 23052546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).