1,2,4,5-tetrafluoro-3,6-bis(nitromethyl)benzene

C8H4F4N2O4 — CID 18920667

IUPAC1,2,4,5-tetrafluoro-3,6-bis(nitromethyl)benzene
SMILESO=[N+]([O-])Cc1c(F)c(F)c(C[N+](=O)[O-])c(F)c1F
InChIInChI=1S/C8H4F4N2O4/c9-5-3(1-13(15)16)6(10)8(12)4(7(5)11)2-14(17)18/h1-2H2
InChIKeyVZEHXQVWSYUNHS-UHFFFAOYSA-N
MW268.12 g/mol
LogP1.80
Rot. Bonds4

About 1,2,4,5-tetrafluoro-3,6-bis(nitromethyl)benzene

1,2,4,5-tetrafluoro-3,6-bis(nitromethyl)benzene (PubChem CID 18920667) has the molecular formula C8H4F4N2O4 and a molecular weight of 268.12 g/mol. Its IUPAC name is 1,2,4,5-tetrafluoro-3,6-bis(nitromethyl)benzene.

Molecular Properties

Compound Name1,2,4,5-tetrafluoro-3,6-bis(nitromethyl)benzene
PubChem CID18920667
Molecular FormulaC8H4F4N2O4
Molecular Weight268.12 g/mol
Exact Mass268.01
IUPAC Name1,2,4,5-tetrafluoro-3,6-bis(nitromethyl)benzene
SMILESO=[N+]([O-])Cc1c(F)c(F)c(C[N+](=O)[O-])c(F)c1F
InChIInChI=1S/C8H4F4N2O4/c9-5-3(1-13(15)16)6(10)8(12)4(7(5)11)2-14(17)18/h1-2H2
InChIKeyVZEHXQVWSYUNHS-UHFFFAOYSA-N
XLogP1.80
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.12
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,4-dichloro-2-fluoro-3-(nitromethyl)benzene
CID 144649492
1-chloro-2,3,4-trifluoro-5-nitro-6-(nitromethyl)benzene
CID 23622463
5,6-difluoro-2,4-dinitro-3-(nitromethyl)-1H-indole
CID 23354169
1,2,3,5-tetramethyl-4-(nitromethyl)benzene
CID 14923642
2-chloro-1-fluoro-4-(nitromethyl)benzene
CID 87467608
1,2,3,4,5-pentafluoro-6-[[2-nitro-1-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]ethenyl]sulfanylmethyl]benzene
CID 134102820
1,2,3,4,5-pentafluoro-6-[(4-nitrophenyl)sulfinylmethyl]benzene
CID 132605369
1-nitro-3,5-bis(nitromethyl)benzene
CID 20531408
4-bromo-3-hydroxy-2-(nitromethyl)benzoic acid
CID 174632102
nitromethyl hypofluorite
CID 154094120
methanol;nitromethylbenzene
CID 175133147
1,2,3,4,5-pentafluoro-6-[2-[2-(2,3,4,5,6-pentafluorophenyl)ethylsulfinyl]ethyl]benzene
CID 139986963

Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetrafluoro-3,6-bis(nitromethyl)benzene?
The IUPAC name of 1,2,4,5-tetrafluoro-3,6-bis(nitromethyl)benzene (CID 18920667) is 1,2,4,5-tetrafluoro-3,6-bis(nitromethyl)benzene.
What is the SMILES notation for 1,2,4,5-tetrafluoro-3,6-bis(nitromethyl)benzene?
The canonical SMILES for 1,2,4,5-tetrafluoro-3,6-bis(nitromethyl)benzene is O=[N+]([O-])Cc1c(F)c(F)c(C[N+](=O)[O-])c(F)c1F.
What is the InChIKey of 1,2,4,5-tetrafluoro-3,6-bis(nitromethyl)benzene?
The InChIKey is VZEHXQVWSYUNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F4N2O4/c9-5-3(1-13(15)16)6(10)8(12)4(7(5)11)2-14(17)18/h1-2H2.
What are the key properties of 1,2,4,5-tetrafluoro-3,6-bis(nitromethyl)benzene?
1,2,4,5-tetrafluoro-3,6-bis(nitromethyl)benzene has a molecular weight of 268.12 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetrafluoro-3,6-bis(nitromethyl)benzene is sourced from PubChem (CID 18920667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).