1,3,5-trifluoro-2-methyl-4,6-dinitrobenzene

C7H3F3N2O4 — CID 53429897

IUPAC1,3,5-trifluoro-2-methyl-4,6-dinitrobenzene
SMILESCc1c(F)c([N+](=O)[O-])c(F)c([N+](=O)[O-])c1F
InChIInChI=1S/C7H3F3N2O4/c1-2-3(8)6(11(13)14)5(10)7(4(2)9)12(15)16/h1H3
InChIKeyRDFGFZDVSHNRMV-UHFFFAOYSA-N
MW236.10 g/mol
LogP2.23
Rot. Bonds2

About 1,3,5-trifluoro-2-methyl-4,6-dinitrobenzene

1,3,5-trifluoro-2-methyl-4,6-dinitrobenzene (PubChem CID 53429897) has the molecular formula C7H3F3N2O4 and a molecular weight of 236.10 g/mol. Its IUPAC name is 1,3,5-trifluoro-2-methyl-4,6-dinitrobenzene.

Molecular Properties

Compound Name1,3,5-trifluoro-2-methyl-4,6-dinitrobenzene
PubChem CID53429897
Molecular FormulaC7H3F3N2O4
Molecular Weight236.10 g/mol
Exact Mass236.00
IUPAC Name1,3,5-trifluoro-2-methyl-4,6-dinitrobenzene
SMILESCc1c(F)c([N+](=O)[O-])c(F)c([N+](=O)[O-])c1F
InChIInChI=1S/C7H3F3N2O4/c1-2-3(8)6(11(13)14)5(10)7(4(2)9)12(15)16/h1H3
InChIKeyRDFGFZDVSHNRMV-UHFFFAOYSA-N
XLogP2.23
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.10
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-2,3,5-trifluoro-6-methyl-4-nitrobenzene
CID 167696751
1,3-difluoro-5-methoxy-2,4,6-trinitrobenzene
CID 156781036
1,2,4-trifluoro-5-methyl-3-nitrobenzene
CID 23616418
4-methyl-1-(2,4,6-trifluoro-3-methyl-5-nitrophenyl)imidazole
CID 122639893
1,2,4,5-tetrafluoro-3-methoxy-6-nitrobenzene
CID 4261372
1,2,4,5-tetrafluoro-3-iodo-6-nitrobenzene
CID 23234800
2,4,5-trifluoro-3-methyl-6-nitrobenzenecarbothioyl chloride
CID 135378903
1,2,4,5-tetrafluoro-3-(4-methylphenyl)-6-nitrobenzene
CID 125484736
5-fluoro-2,4,6-trinitrobenzene-1,3-diol;hydroxylamine
CID 175487013
2,3,5,6-tetrafluoro-4-nitro-N-(2,3,5,6-tetrafluoro-4-nitrophenyl)aniline
CID 10927558
1,3-difluoro-4-methyl-2-nitro-5-prop-1-en-2-ylbenzene
CID 147694949
1-N,3-N-ditert-butyl-5-fluoro-2,4,6-trinitrobenzene-1,3-diamine
CID 15142099

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trifluoro-2-methyl-4,6-dinitrobenzene?
The IUPAC name of 1,3,5-trifluoro-2-methyl-4,6-dinitrobenzene (CID 53429897) is 1,3,5-trifluoro-2-methyl-4,6-dinitrobenzene.
What is the SMILES notation for 1,3,5-trifluoro-2-methyl-4,6-dinitrobenzene?
The canonical SMILES for 1,3,5-trifluoro-2-methyl-4,6-dinitrobenzene is Cc1c(F)c([N+](=O)[O-])c(F)c([N+](=O)[O-])c1F.
What is the InChIKey of 1,3,5-trifluoro-2-methyl-4,6-dinitrobenzene?
The InChIKey is RDFGFZDVSHNRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F3N2O4/c1-2-3(8)6(11(13)14)5(10)7(4(2)9)12(15)16/h1H3.
What are the key properties of 1,3,5-trifluoro-2-methyl-4,6-dinitrobenzene?
1,3,5-trifluoro-2-methyl-4,6-dinitrobenzene has a molecular weight of 236.10 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trifluoro-2-methyl-4,6-dinitrobenzene is sourced from PubChem (CID 53429897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).