1,2,4-trifluoro-5-methyl-3-nitrobenzene

C7H4F3NO2 — CID 23616418

IUPAC1,2,4-trifluoro-5-methyl-3-nitrobenzene
SMILESCc1cc(F)c(F)c([N+](=O)[O-])c1F
InChIInChI=1S/C7H4F3NO2/c1-3-2-4(8)6(10)7(5(3)9)11(12)13/h2H,1H3
InChIKeyPOEAJJKTINMNNS-UHFFFAOYSA-N
MW191.11 g/mol
LogP2.32
Rot. Bonds1

About 1,2,4-trifluoro-5-methyl-3-nitrobenzene

1,2,4-trifluoro-5-methyl-3-nitrobenzene (PubChem CID 23616418) has the molecular formula C7H4F3NO2 and a molecular weight of 191.11 g/mol. Its IUPAC name is 1,2,4-trifluoro-5-methyl-3-nitrobenzene.

Molecular Properties

Compound Name1,2,4-trifluoro-5-methyl-3-nitrobenzene
PubChem CID23616418
Molecular FormulaC7H4F3NO2
Molecular Weight191.11 g/mol
Exact Mass191.02
IUPAC Name1,2,4-trifluoro-5-methyl-3-nitrobenzene
SMILESCc1cc(F)c(F)c([N+](=O)[O-])c1F
InChIInChI=1S/C7H4F3NO2/c1-3-2-4(8)6(10)7(5(3)9)11(12)13/h2H,1H3
InChIKeyPOEAJJKTINMNNS-UHFFFAOYSA-N
XLogP2.32
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.11
LogP ≤ 52.32
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-dichloro-4-fluoro-5-methyl-3-nitrobenzene
CID 175351754
4,5-difluoro-2-methyl-3-nitrobenzenesulfonyl chloride
CID 131613440
N,N,3-trifluoro-4-methyl-2,6-dinitroaniline
CID 23223533
1,3,5-trifluoro-2-methyl-4,6-dinitrobenzene
CID 53429897
2-chloro-4-fluoro-5-methyl-3-nitrobenzoic acid
CID 23284725
3-fluoro-N,6-dimethyl-2-nitroaniline
CID 130936724
4-fluoro-6-methyl-7-nitro-1-benzothiophene
CID 131029545
(3-fluoro-4-methyl-2-nitrophenyl)methanamine
CID 130968438
1-(chloromethyl)-3-fluoro-4-methyl-2-nitrobenzene
CID 130999829
1,4-dimethyl-2,3-dinitrobenzene
CID 3916406
1-chloro-2-fluoro-3-methyl-5-nitrobenzene
CID 86042359
2-chloro-1-fluoro-4-methyl-3-nitrobenzene
CID 130807356

Frequently Asked Questions

What is the IUPAC name of 1,2,4-trifluoro-5-methyl-3-nitrobenzene?
The IUPAC name of 1,2,4-trifluoro-5-methyl-3-nitrobenzene (CID 23616418) is 1,2,4-trifluoro-5-methyl-3-nitrobenzene.
What is the SMILES notation for 1,2,4-trifluoro-5-methyl-3-nitrobenzene?
The canonical SMILES for 1,2,4-trifluoro-5-methyl-3-nitrobenzene is Cc1cc(F)c(F)c([N+](=O)[O-])c1F.
What is the InChIKey of 1,2,4-trifluoro-5-methyl-3-nitrobenzene?
The InChIKey is POEAJJKTINMNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3NO2/c1-3-2-4(8)6(10)7(5(3)9)11(12)13/h2H,1H3.
What are the key properties of 1,2,4-trifluoro-5-methyl-3-nitrobenzene?
1,2,4-trifluoro-5-methyl-3-nitrobenzene has a molecular weight of 191.11 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trifluoro-5-methyl-3-nitrobenzene is sourced from PubChem (CID 23616418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).