1-fluoro-5-methoxy-4-nitro-2-(trifluoromethyl)benzene

C8H5F4NO3 — CID 122235323

IUPAC1-fluoro-5-methoxy-4-nitro-2-(trifluoromethyl)benzene
SMILESCOc1cc(F)c(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H5F4NO3/c1-16-7-3-5(9)4(8(10,11)12)2-6(7)13(14)15/h2-3H,1H3
InChIKeyIQGKSGHJSYXIFD-UHFFFAOYSA-N
MW239.12 g/mol
LogP2.76
Rot. Bonds2

About 1-fluoro-5-methoxy-4-nitro-2-(trifluoromethyl)benzene

1-fluoro-5-methoxy-4-nitro-2-(trifluoromethyl)benzene (PubChem CID 122235323) has the molecular formula C8H5F4NO3 and a molecular weight of 239.12 g/mol. Its IUPAC name is 1-fluoro-5-methoxy-4-nitro-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-fluoro-5-methoxy-4-nitro-2-(trifluoromethyl)benzene
PubChem CID122235323
Molecular FormulaC8H5F4NO3
Molecular Weight239.12 g/mol
Exact Mass239.02
IUPAC Name1-fluoro-5-methoxy-4-nitro-2-(trifluoromethyl)benzene
SMILESCOc1cc(F)c(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H5F4NO3/c1-16-7-3-5(9)4(8(10,11)12)2-6(7)13(14)15/h2-3H,1H3
InChIKeyIQGKSGHJSYXIFD-UHFFFAOYSA-N
XLogP2.76
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.12
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

sodium;1-bromo-5-fluoro-4-nitro-2-(trifluoromethyl)benzene;1-bromo-5-methoxy-4-nitro-2-(trifluoromethyl)benzene;methanolate
CID 167640120
1-fluoro-4-methoxy-2-methyl-5-nitrobenzene
CID 10583662
1-bromo-2-methoxy-4-nitro-5-(trifluoromethyl)benzene
CID 171000191
1-tert-butyl-4-fluoro-2-methoxy-5-nitrobenzene;carbamic acid
CID 162152668
1-fluoro-5-methoxy-4-nitro-2-(propoxymethyl)benzene
CID 155692114
5-methoxy-2,4-dinitrobenzenethiol
CID 101493596
(NE,R)-N-[1-(2-fluoro-4-methoxy-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 89211362
(R)-N-[1-(2-fluoro-4-methoxy-5-nitrophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 123818887
1-ethenyl-2-fluoro-5-methoxy-4-nitrobenzene
CID 59452963
ethyl (3R)-3-[[(R)-tert-butylsulfinyl]amino]-2,2-difluoro-3-(2-fluoro-4-methoxy-5-nitrophenyl)butanoate
CID 71008988
[5-fluoro-2-nitro-4-(trifluoromethyl)phenyl]thiourea
CID 169357413
4-methoxy-5-nitrobenzene-1,2-diol
CID 86249066

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-5-methoxy-4-nitro-2-(trifluoromethyl)benzene?
The IUPAC name of 1-fluoro-5-methoxy-4-nitro-2-(trifluoromethyl)benzene (CID 122235323) is 1-fluoro-5-methoxy-4-nitro-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-fluoro-5-methoxy-4-nitro-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-fluoro-5-methoxy-4-nitro-2-(trifluoromethyl)benzene is COc1cc(F)c(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 1-fluoro-5-methoxy-4-nitro-2-(trifluoromethyl)benzene?
The InChIKey is IQGKSGHJSYXIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F4NO3/c1-16-7-3-5(9)4(8(10,11)12)2-6(7)13(14)15/h2-3H,1H3.
What are the key properties of 1-fluoro-5-methoxy-4-nitro-2-(trifluoromethyl)benzene?
1-fluoro-5-methoxy-4-nitro-2-(trifluoromethyl)benzene has a molecular weight of 239.12 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-5-methoxy-4-nitro-2-(trifluoromethyl)benzene is sourced from PubChem (CID 122235323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).