1,2-dinitro-3-(1,1,2,2-tetrafluoroethoxy)benzene

C8H4F4N2O5 — CID 19836380

IUPAC1,2-dinitro-3-(1,1,2,2-tetrafluoroethoxy)benzene
SMILESO=[N+]([O-])c1cccc(OC(F)(F)C(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C8H4F4N2O5/c9-7(10)8(11,12)19-5-3-1-2-4(13(15)16)6(5)14(17)18/h1-3,7H
InChIKeySDGAJDPFDQLNMR-UHFFFAOYSA-N
MW284.12 g/mol
LogP2.74
Rot. Bonds5

About 1,2-dinitro-3-(1,1,2,2-tetrafluoroethoxy)benzene

1,2-dinitro-3-(1,1,2,2-tetrafluoroethoxy)benzene (PubChem CID 19836380) has the molecular formula C8H4F4N2O5 and a molecular weight of 284.12 g/mol. Its IUPAC name is 1,2-dinitro-3-(1,1,2,2-tetrafluoroethoxy)benzene.

Molecular Properties

Compound Name1,2-dinitro-3-(1,1,2,2-tetrafluoroethoxy)benzene
PubChem CID19836380
Molecular FormulaC8H4F4N2O5
Molecular Weight284.12 g/mol
Exact Mass284.01
IUPAC Name1,2-dinitro-3-(1,1,2,2-tetrafluoroethoxy)benzene
SMILESO=[N+]([O-])c1cccc(OC(F)(F)C(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C8H4F4N2O5/c9-7(10)8(11,12)19-5-3-1-2-4(13(15)16)6(5)14(17)18/h1-3,7H
InChIKeySDGAJDPFDQLNMR-UHFFFAOYSA-N
XLogP2.74
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.12
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[1-(2,3-dinitrophenoxy)ethoxy]-2,3-dinitrobenzene
CID 154083486
1-hydroperoxy-2,3-dinitrobenzene
CID 174901589
2,6-dinitro-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(trifluoromethyl)aniline
CID 12807402
1-[2-[[2-(2,3-dinitrophenoxy)phenyl]disulfanyl]phenoxy]-2,3-dinitrobenzene
CID 87179258
2,4,6-trinitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]aniline
CID 12807399
2-methyl-1-nitro-3-(trifluoromethoxy)benzene
CID 134621077
1-iodo-2-nitro-3-(trifluoromethoxy)benzene
CID 118807896
hydrazine;1,2,3-trinitrobenzene
CID 174855794
2-(fluoromethyl)-1-nitro-3-(trifluoromethoxy)benzene
CID 170837030
2-nitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzenesulfonamide
CID 3763224
4-fluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-1-nitrobenzene
CID 14453328
1-benzylsulfanyl-2-nitro-3-(trifluoromethoxy)benzene
CID 164862165

Frequently Asked Questions

What is the IUPAC name of 1,2-dinitro-3-(1,1,2,2-tetrafluoroethoxy)benzene?
The IUPAC name of 1,2-dinitro-3-(1,1,2,2-tetrafluoroethoxy)benzene (CID 19836380) is 1,2-dinitro-3-(1,1,2,2-tetrafluoroethoxy)benzene.
What is the SMILES notation for 1,2-dinitro-3-(1,1,2,2-tetrafluoroethoxy)benzene?
The canonical SMILES for 1,2-dinitro-3-(1,1,2,2-tetrafluoroethoxy)benzene is O=[N+]([O-])c1cccc(OC(F)(F)C(F)F)c1[N+](=O)[O-].
What is the InChIKey of 1,2-dinitro-3-(1,1,2,2-tetrafluoroethoxy)benzene?
The InChIKey is SDGAJDPFDQLNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F4N2O5/c9-7(10)8(11,12)19-5-3-1-2-4(13(15)16)6(5)14(17)18/h1-3,7H.
What are the key properties of 1,2-dinitro-3-(1,1,2,2-tetrafluoroethoxy)benzene?
1,2-dinitro-3-(1,1,2,2-tetrafluoroethoxy)benzene has a molecular weight of 284.12 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dinitro-3-(1,1,2,2-tetrafluoroethoxy)benzene is sourced from PubChem (CID 19836380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).