1-fluoro-4-methyl-5-nitro-2-(trifluoromethoxy)benzene

C8H5F4NO3 — CID 134628194

IUPAC1-fluoro-4-methyl-5-nitro-2-(trifluoromethoxy)benzene
SMILESCc1cc(OC(F)(F)F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H5F4NO3/c1-4-2-7(16-8(10,11)12)5(9)3-6(4)13(14)15/h2-3H,1H3
InChIKeyUKZYGHDJYILYDU-UHFFFAOYSA-N
MW239.12 g/mol
LogP2.94
Rot. Bonds2

About 1-fluoro-4-methyl-5-nitro-2-(trifluoromethoxy)benzene

1-fluoro-4-methyl-5-nitro-2-(trifluoromethoxy)benzene (PubChem CID 134628194) has the molecular formula C8H5F4NO3 and a molecular weight of 239.12 g/mol. Its IUPAC name is 1-fluoro-4-methyl-5-nitro-2-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-fluoro-4-methyl-5-nitro-2-(trifluoromethoxy)benzene
PubChem CID134628194
Molecular FormulaC8H5F4NO3
Molecular Weight239.12 g/mol
Exact Mass239.02
IUPAC Name1-fluoro-4-methyl-5-nitro-2-(trifluoromethoxy)benzene
SMILESCc1cc(OC(F)(F)F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H5F4NO3/c1-4-2-7(16-8(10,11)12)5(9)3-6(4)13(14)15/h2-3H,1H3
InChIKeyUKZYGHDJYILYDU-UHFFFAOYSA-N
XLogP2.94
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 ≤ 52.94
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

2-(2-fluoro-5-methyl-4-nitrophenoxy)acetic acid
CID 114416258
2-fluoro-3-methyl-1-nitro-4-(trifluoromethoxy)benzene
CID 134620278
3,3,3-trifluoro-2-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]propanenitrile
CID 103368453
1-fluoro-4-methoxy-2-methyl-5-nitrobenzene
CID 10583662
1-fluoro-4-methyl-5-nitro-2-phenylmethoxybenzene
CID 22414647
2-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpropanenitrile
CID 114417788
1-[2-(2-fluoro-5-methyl-4-nitrophenoxy)phenyl]ethanol
CID 114417033
4-chloro-6-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpyrimidine
CID 114416597
2-[2-(2-fluoro-5-methyl-4-nitrophenoxy)ethoxy]ethanethiol
CID 114418329
2-chloro-5-methyl-1-nitro-3-(trifluoromethoxy)benzene
CID 118799998
3-(2-fluoro-5-methyl-4-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride
CID 114418194
5-(2-fluoro-5-methyl-4-nitrophenoxy)-2,2-dimethylpentanenitrile
CID 114416696

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-methyl-5-nitro-2-(trifluoromethoxy)benzene?
The IUPAC name of 1-fluoro-4-methyl-5-nitro-2-(trifluoromethoxy)benzene (CID 134628194) is 1-fluoro-4-methyl-5-nitro-2-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-fluoro-4-methyl-5-nitro-2-(trifluoromethoxy)benzene?
The canonical SMILES for 1-fluoro-4-methyl-5-nitro-2-(trifluoromethoxy)benzene is Cc1cc(OC(F)(F)F)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 1-fluoro-4-methyl-5-nitro-2-(trifluoromethoxy)benzene?
The InChIKey is UKZYGHDJYILYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F4NO3/c1-4-2-7(16-8(10,11)12)5(9)3-6(4)13(14)15/h2-3H,1H3.
What are the key properties of 1-fluoro-4-methyl-5-nitro-2-(trifluoromethoxy)benzene?
1-fluoro-4-methyl-5-nitro-2-(trifluoromethoxy)benzene has a molecular weight of 239.12 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-methyl-5-nitro-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 134628194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).