2-fluoro-1,3-dinitro-5-[2-(trifluoromethyl)phenyl]benzene

C13H6F4N2O4 — CID 174425918

IUPAC2-fluoro-1,3-dinitro-5-[2-(trifluoromethyl)phenyl]benzene
SMILESO=[N+]([O-])c1cc(-c2ccccc2C(F)(F)F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C13H6F4N2O4/c14-12-10(18(20)21)5-7(6-11(12)19(22)23)8-3-1-2-4-9(8)13(15,16)17/h1-6H
InChIKeyZASLGMXEWPMKTJ-UHFFFAOYSA-N
MW330.19 g/mol
LogP4.33
Rot. Bonds3

About 2-fluoro-1,3-dinitro-5-[2-(trifluoromethyl)phenyl]benzene

2-fluoro-1,3-dinitro-5-[2-(trifluoromethyl)phenyl]benzene (PubChem CID 174425918) has the molecular formula C13H6F4N2O4 and a molecular weight of 330.19 g/mol. Its IUPAC name is 2-fluoro-1,3-dinitro-5-[2-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Name2-fluoro-1,3-dinitro-5-[2-(trifluoromethyl)phenyl]benzene
PubChem CID174425918
Molecular FormulaC13H6F4N2O4
Molecular Weight330.19 g/mol
Exact Mass330.03
IUPAC Name2-fluoro-1,3-dinitro-5-[2-(trifluoromethyl)phenyl]benzene
SMILESO=[N+]([O-])c1cc(-c2ccccc2C(F)(F)F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C13H6F4N2O4/c14-12-10(18(20)21)5-7(6-11(12)19(22)23)8-3-1-2-4-9(8)13(15,16)17/h1-6H
InChIKeyZASLGMXEWPMKTJ-UHFFFAOYSA-N
XLogP4.33
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 54.33
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

2-bromo-6-nitro-4-[2-(trifluoromethyl)phenyl]aniline
CID 50994279
1,3-dinitro-5-[2-(trifluoromethyl)phenyl]benzene
CID 169099644
2-nitro-1-[2-nitro-4-[2-(trifluoromethyl)phenyl]phenoxy]-4-[2-(trifluoromethyl)phenyl]benzene
CID 86735504
4-[2-fluoro-3-(trifluoromethyl)phenyl]-2-nitrobenzaldehyde
CID 176730070
1,2,3,4,5-pentafluoro-6-[3-nitro-4-(trifluoromethyl)phenyl]benzene
CID 118812925
1,3-difluoro-2-(trifluoromethyl)-5-[2-(trifluoromethyl)phenyl]benzene
CID 118846513
1,3-difluoro-5-(2-nitrophenyl)benzene
CID 134598355
5-bromo-2-fluoro-1-nitro-3-(trifluoromethyl)benzene
CID 21091423
1-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]benzene
CID 3013906
1,2-difluoro-4-[2-(trifluoromethyl)phenyl]benzene
CID 91807915
1-nitro-2-[4-(trifluoromethyl)phenyl]benzene
CID 22625277
2-nitro-6-(trifluoromethyl)aniline
CID 10703457

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1,3-dinitro-5-[2-(trifluoromethyl)phenyl]benzene?
The IUPAC name of 2-fluoro-1,3-dinitro-5-[2-(trifluoromethyl)phenyl]benzene (CID 174425918) is 2-fluoro-1,3-dinitro-5-[2-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for 2-fluoro-1,3-dinitro-5-[2-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for 2-fluoro-1,3-dinitro-5-[2-(trifluoromethyl)phenyl]benzene is O=[N+]([O-])c1cc(-c2ccccc2C(F)(F)F)cc([N+](=O)[O-])c1F.
What is the InChIKey of 2-fluoro-1,3-dinitro-5-[2-(trifluoromethyl)phenyl]benzene?
The InChIKey is ZASLGMXEWPMKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F4N2O4/c14-12-10(18(20)21)5-7(6-11(12)19(22)23)8-3-1-2-4-9(8)13(15,16)17/h1-6H.
What are the key properties of 2-fluoro-1,3-dinitro-5-[2-(trifluoromethyl)phenyl]benzene?
2-fluoro-1,3-dinitro-5-[2-(trifluoromethyl)phenyl]benzene has a molecular weight of 330.19 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1,3-dinitro-5-[2-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 174425918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).