1,2,4,5-tetrafluoro-3-(4-methylphenyl)-6-nitrobenzene

C13H7F4NO2 — CID 125484736

IUPAC1,2,4,5-tetrafluoro-3-(4-methylphenyl)-6-nitrobenzene
SMILESCc1ccc(-c2c(F)c(F)c([N+](=O)[O-])c(F)c2F)cc1
InChIInChI=1S/C13H7F4NO2/c1-6-2-4-7(5-3-6)8-9(14)11(16)13(18(19)20)12(17)10(8)15/h2-5H,1H3
InChIKeyUEQBWVMALLHLKW-UHFFFAOYSA-N
MW285.20 g/mol
LogP4.13
Rot. Bonds2

About 1,2,4,5-tetrafluoro-3-(4-methylphenyl)-6-nitrobenzene

1,2,4,5-tetrafluoro-3-(4-methylphenyl)-6-nitrobenzene (PubChem CID 125484736) has the molecular formula C13H7F4NO2 and a molecular weight of 285.20 g/mol. Its IUPAC name is 1,2,4,5-tetrafluoro-3-(4-methylphenyl)-6-nitrobenzene.

Molecular Properties

Compound Name1,2,4,5-tetrafluoro-3-(4-methylphenyl)-6-nitrobenzene
PubChem CID125484736
Molecular FormulaC13H7F4NO2
Molecular Weight285.20 g/mol
Exact Mass285.04
IUPAC Name1,2,4,5-tetrafluoro-3-(4-methylphenyl)-6-nitrobenzene
SMILESCc1ccc(-c2c(F)c(F)c([N+](=O)[O-])c(F)c2F)cc1
InChIInChI=1S/C13H7F4NO2/c1-6-2-4-7(5-3-6)8-9(14)11(16)13(18(19)20)12(17)10(8)15/h2-5H,1H3
InChIKeyUEQBWVMALLHLKW-UHFFFAOYSA-N
XLogP4.13
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.20
LogP ≤ 54.13
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

1,2,3,4,5-pentafluoro-6-[4-nitro-3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]benzene
CID 139110937
1,2,4-trifluoro-5-methyl-3,6-bis(4-methylphenyl)benzene
CID 144582463
1,3,5-trifluoro-2-methyl-4,6-dinitrobenzene
CID 53429897
1-chloro-2-[2-chloro-6-fluoro-5-(4-methylphenyl)-4-nitro-3-(trifluoromethylsulfanyl)phenoxy]-3-fluoro-4-(4-methylphenyl)-5-nitro-6-(trifluoromethylsulfanyl)benzene
CID 88627578
2,3,5,6-tetrafluoro-4-(4-nitrophenyl)benzaldehyde
CID 102030733
2-(4-methylphenyl)-1,3,5-trinitrobenzene
CID 22342000
1-(4-fluorophenyl)-4-methyl-2-nitrobenzene
CID 46314619
1,2,4-trifluoro-5-methyl-3-nitrobenzene
CID 23616418
2-fluoro-4-methyl-3-nitrobenzaldehyde
CID 130767898
1,2,4,5-tetrafluoro-3-iodo-6-nitrobenzene
CID 23234800
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
4-methyl-2-(4-methylphenyl)-1-nitrobenzene
CID 57163038

Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetrafluoro-3-(4-methylphenyl)-6-nitrobenzene?
The IUPAC name of 1,2,4,5-tetrafluoro-3-(4-methylphenyl)-6-nitrobenzene (CID 125484736) is 1,2,4,5-tetrafluoro-3-(4-methylphenyl)-6-nitrobenzene.
What is the SMILES notation for 1,2,4,5-tetrafluoro-3-(4-methylphenyl)-6-nitrobenzene?
The canonical SMILES for 1,2,4,5-tetrafluoro-3-(4-methylphenyl)-6-nitrobenzene is Cc1ccc(-c2c(F)c(F)c([N+](=O)[O-])c(F)c2F)cc1.
What is the InChIKey of 1,2,4,5-tetrafluoro-3-(4-methylphenyl)-6-nitrobenzene?
The InChIKey is UEQBWVMALLHLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F4NO2/c1-6-2-4-7(5-3-6)8-9(14)11(16)13(18(19)20)12(17)10(8)15/h2-5H,1H3.
What are the key properties of 1,2,4,5-tetrafluoro-3-(4-methylphenyl)-6-nitrobenzene?
1,2,4,5-tetrafluoro-3-(4-methylphenyl)-6-nitrobenzene has a molecular weight of 285.20 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetrafluoro-3-(4-methylphenyl)-6-nitrobenzene is sourced from PubChem (CID 125484736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).