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

C7H2F4N2O4 — CID 2737127

IUPAC2-fluoro-1,3-dinitro-5-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C7H2F4N2O4/c8-6-4(12(14)15)1-3(7(9,10)11)2-5(6)13(16)17/h1-2H
InChIKeyNVHWZCIXUHFQGS-UHFFFAOYSA-N
MW254.09 g/mol
LogP2.66
Rot. Bonds2

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

2-fluoro-1,3-dinitro-5-(trifluoromethyl)benzene (PubChem CID 2737127) has the molecular formula C7H2F4N2O4 and a molecular weight of 254.09 g/mol. Its IUPAC name is 2-fluoro-1,3-dinitro-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-fluoro-1,3-dinitro-5-(trifluoromethyl)benzene
PubChem CID2737127
Molecular FormulaC7H2F4N2O4
Molecular Weight254.09 g/mol
Exact Mass254.00
IUPAC Name2-fluoro-1,3-dinitro-5-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C7H2F4N2O4/c8-6-4(12(14)15)1-3(7(9,10)11)2-5(6)13(16)17/h1-2H
InChIKeyNVHWZCIXUHFQGS-UHFFFAOYSA-N
XLogP2.66
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.09
LogP ≤ 52.66
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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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1,3-dinitro-5-(trifluoromethyl)benzene?
The IUPAC name of 2-fluoro-1,3-dinitro-5-(trifluoromethyl)benzene (CID 2737127) is 2-fluoro-1,3-dinitro-5-(trifluoromethyl)benzene.
What is the SMILES notation for 2-fluoro-1,3-dinitro-5-(trifluoromethyl)benzene?
The canonical SMILES for 2-fluoro-1,3-dinitro-5-(trifluoromethyl)benzene is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1F.
What is the InChIKey of 2-fluoro-1,3-dinitro-5-(trifluoromethyl)benzene?
The InChIKey is NVHWZCIXUHFQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2F4N2O4/c8-6-4(12(14)15)1-3(7(9,10)11)2-5(6)13(16)17/h1-2H.
What are the key properties of 2-fluoro-1,3-dinitro-5-(trifluoromethyl)benzene?
2-fluoro-1,3-dinitro-5-(trifluoromethyl)benzene has a molecular weight of 254.09 g/mol, XLogP of 2.66, 2 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-(trifluoromethyl)benzene is sourced from PubChem (CID 2737127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).