1,2,4,5-tetrachloro-3-nitro-6-(trifluoromethyl)benzene

C7Cl4F3NO2 — CID 20542160

IUPAC1,2,4,5-tetrachloro-3-nitro-6-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1c(Cl)c(Cl)c(C(F)(F)F)c(Cl)c1Cl
InChIInChI=1S/C7Cl4F3NO2/c8-2-1(7(12,13)14)3(9)5(11)6(4(2)10)15(16)17
InChIKeyFXUFBKLRBKUKOG-UHFFFAOYSA-N
MW328.89 g/mol
LogP5.23
Rot. Bonds1

About 1,2,4,5-tetrachloro-3-nitro-6-(trifluoromethyl)benzene

1,2,4,5-tetrachloro-3-nitro-6-(trifluoromethyl)benzene (PubChem CID 20542160) has the molecular formula C7Cl4F3NO2 and a molecular weight of 328.89 g/mol. Its IUPAC name is 1,2,4,5-tetrachloro-3-nitro-6-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1,2,4,5-tetrachloro-3-nitro-6-(trifluoromethyl)benzene
PubChem CID20542160
Molecular FormulaC7Cl4F3NO2
Molecular Weight328.89 g/mol
Exact Mass326.86
IUPAC Name1,2,4,5-tetrachloro-3-nitro-6-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1c(Cl)c(Cl)c(C(F)(F)F)c(Cl)c1Cl
InChIInChI=1S/C7Cl4F3NO2/c8-2-1(7(12,13)14)3(9)5(11)6(4(2)10)15(16)17
InChIKeyFXUFBKLRBKUKOG-UHFFFAOYSA-N
XLogP5.23
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.89
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1,2,4,5-tetrachloro-3,6-bis(trifluoromethyl)benzene
CID 88805355
1,4-dichloro-2-nitro-3-(trifluoromethyl)benzene
CID 142650771
1,3,5-trichloro-2,4,6-tris(trifluoromethyl)benzene
CID 75406204
1,4-dichloro-2,3,5-trifluoro-6-nitrobenzene
CID 118841547
1-chloro-2,3,4,5-tetrafluoro-6-nitrobenzene
CID 23234795
1,4-difluoro-2-nitro-3-(trifluoromethyl)benzene
CID 164597128
1,2-dichloro-3-nitro-4-(trifluoromethyl)benzene
CID 15103062
2,4-dichloro-1,5-difluoro-3-nitrobenzene
CID 10911296
2,6-dichloro-3,5-difluoro-4-nitrophenol
CID 14405001
1-chloro-4-(difluoromethoxy)-2-nitro-3-(trifluoromethyl)benzene
CID 171007606
1,3,5-trimethyl-2-nitro-4-(trifluoromethyl)benzene
CID 121234506
1-chloro-3-nitro-2-(trifluoromethyl)benzene
CID 11075091

Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetrachloro-3-nitro-6-(trifluoromethyl)benzene?
The IUPAC name of 1,2,4,5-tetrachloro-3-nitro-6-(trifluoromethyl)benzene (CID 20542160) is 1,2,4,5-tetrachloro-3-nitro-6-(trifluoromethyl)benzene.
What is the SMILES notation for 1,2,4,5-tetrachloro-3-nitro-6-(trifluoromethyl)benzene?
The canonical SMILES for 1,2,4,5-tetrachloro-3-nitro-6-(trifluoromethyl)benzene is O=[N+]([O-])c1c(Cl)c(Cl)c(C(F)(F)F)c(Cl)c1Cl.
What is the InChIKey of 1,2,4,5-tetrachloro-3-nitro-6-(trifluoromethyl)benzene?
The InChIKey is FXUFBKLRBKUKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7Cl4F3NO2/c8-2-1(7(12,13)14)3(9)5(11)6(4(2)10)15(16)17.
What are the key properties of 1,2,4,5-tetrachloro-3-nitro-6-(trifluoromethyl)benzene?
1,2,4,5-tetrachloro-3-nitro-6-(trifluoromethyl)benzene has a molecular weight of 328.89 g/mol, XLogP of 5.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetrachloro-3-nitro-6-(trifluoromethyl)benzene is sourced from PubChem (CID 20542160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).