1-tert-butyl-2,3,5-trifluoro-6-methyl-4-nitrobenzene

C11H12F3NO2 — CID 167696751

IUPAC1-tert-butyl-2,3,5-trifluoro-6-methyl-4-nitrobenzene
SMILESCc1c(F)c([N+](=O)[O-])c(F)c(F)c1C(C)(C)C
InChIInChI=1S/C11H12F3NO2/c1-5-6(11(2,3)4)8(13)9(14)10(7(5)12)15(16)17/h1-4H3
InChIKeyCFAGYTXZIZWDAS-UHFFFAOYSA-N
MW247.22 g/mol
LogP3.62
Rot. Bonds1

About 1-tert-butyl-2,3,5-trifluoro-6-methyl-4-nitrobenzene

1-tert-butyl-2,3,5-trifluoro-6-methyl-4-nitrobenzene (PubChem CID 167696751) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is 1-tert-butyl-2,3,5-trifluoro-6-methyl-4-nitrobenzene.

Molecular Properties

Compound Name1-tert-butyl-2,3,5-trifluoro-6-methyl-4-nitrobenzene
PubChem CID167696751
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Name1-tert-butyl-2,3,5-trifluoro-6-methyl-4-nitrobenzene
SMILESCc1c(F)c([N+](=O)[O-])c(F)c(F)c1C(C)(C)C
InChIInChI=1S/C11H12F3NO2/c1-5-6(11(2,3)4)8(13)9(14)10(7(5)12)15(16)17/h1-4H3
InChIKeyCFAGYTXZIZWDAS-UHFFFAOYSA-N
XLogP3.62
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 53.62
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

1,3,5-trifluoro-2-methyl-4,6-dinitrobenzene
CID 53429897
1-tert-butyl-4-chloro-3,5-dimethyl-2,6-dinitrobenzene
CID 20557073
1,2,4,5-tetrafluoro-3-iodo-6-nitrobenzene
CID 23234800
1,2,4-trifluoro-3,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-nitrobenzene
CID 138396400
1,2,4,5-tetrafluoro-3-methoxy-6-nitrobenzene
CID 4261372
1,2,4,5-tetrafluoro-3-(4-methylphenyl)-6-nitrobenzene
CID 125484736
2,3,5,6-tetrafluoro-4-nitro-N-(2,3,5,6-tetrafluoro-4-nitrophenyl)aniline
CID 10927558
1-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3,5-dimethyl-2,4,6-trinitrobenzene
CID 169444450
1,2,4-trifluoro-5-methyl-3-nitrobenzene
CID 23616418
1-bromo-2,3,5,6-tetrafluoro-4-methylbenzene;1-chloro-2,3,5,6-tetrafluoro-4-methylbenzene;1,2,3,4,5-pentafluoro-6-methylbenzene;2,3,5,6-tetrafluoro-4-methylbenzonitrile;1,2,4,5-tetrafluoro-3-methyl-6-nitrobenzene;1,2,4,5-tetrafluoro-3-methyl-6-(trifluoromethyl)benzene
CID 157069287
1-N,3-N-ditert-butyl-5-fluoro-2,4,6-trinitrobenzene-1,3-diamine
CID 15142099
1,3-difluoro-5-methoxy-2,4,6-trinitrobenzene
CID 156781036

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2,3,5-trifluoro-6-methyl-4-nitrobenzene?
The IUPAC name of 1-tert-butyl-2,3,5-trifluoro-6-methyl-4-nitrobenzene (CID 167696751) is 1-tert-butyl-2,3,5-trifluoro-6-methyl-4-nitrobenzene.
What is the SMILES notation for 1-tert-butyl-2,3,5-trifluoro-6-methyl-4-nitrobenzene?
The canonical SMILES for 1-tert-butyl-2,3,5-trifluoro-6-methyl-4-nitrobenzene is Cc1c(F)c([N+](=O)[O-])c(F)c(F)c1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-2,3,5-trifluoro-6-methyl-4-nitrobenzene?
The InChIKey is CFAGYTXZIZWDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2/c1-5-6(11(2,3)4)8(13)9(14)10(7(5)12)15(16)17/h1-4H3.
What are the key properties of 1-tert-butyl-2,3,5-trifluoro-6-methyl-4-nitrobenzene?
1-tert-butyl-2,3,5-trifluoro-6-methyl-4-nitrobenzene has a molecular weight of 247.22 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2,3,5-trifluoro-6-methyl-4-nitrobenzene is sourced from PubChem (CID 167696751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).