ethane;2-fluoro-1-methyl-4-nitrobenzene;1-nitro-2-(trifluoromethyl)benzene

C16H16F4N2O4 — CID 164597116

IUPACethane;2-fluoro-1-methyl-4-nitrobenzene;1-nitro-2-(trifluoromethyl)benzene
SMILESCC.Cc1ccc([N+](=O)[O-])cc1F.O=[N+]([O-])c1ccccc1C(F)(F)F
InChIInChI=1S/C7H4F3NO2.C7H6FNO2.C2H6/c8-7(9,10)5-3-1-2-4-6(5)11(12)13;1-5-2-3-6(9(10)11)4-7(5)8;1-2/h1-4H;2-4H,1H3;1-2H3
InChIKeyGNPBIXIDPVVZBV-UHFFFAOYSA-N
MW376.31 g/mol
LogP5.68
Rot. Bonds2

About ethane;2-fluoro-1-methyl-4-nitrobenzene;1-nitro-2-(trifluoromethyl)benzene

ethane;2-fluoro-1-methyl-4-nitrobenzene;1-nitro-2-(trifluoromethyl)benzene (PubChem CID 164597116) has the molecular formula C16H16F4N2O4 and a molecular weight of 376.31 g/mol. Its IUPAC name is ethane;2-fluoro-1-methyl-4-nitrobenzene;1-nitro-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Nameethane;2-fluoro-1-methyl-4-nitrobenzene;1-nitro-2-(trifluoromethyl)benzene
PubChem CID164597116
Molecular FormulaC16H16F4N2O4
Molecular Weight376.31 g/mol
Exact Mass376.10
IUPAC Nameethane;2-fluoro-1-methyl-4-nitrobenzene;1-nitro-2-(trifluoromethyl)benzene
SMILESCC.Cc1ccc([N+](=O)[O-])cc1F.O=[N+]([O-])c1ccccc1C(F)(F)F
InChIInChI=1S/C7H4F3NO2.C7H6FNO2.C2H6/c8-7(9,10)5-3-1-2-4-6(5)11(12)13;1-5-2-3-6(9(10)11)4-7(5)8;1-2/h1-4H;2-4H,1H3;1-2H3
InChIKeyGNPBIXIDPVVZBV-UHFFFAOYSA-N
XLogP5.68
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.31
LogP ≤ 55.68
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

1-fluoro-2-methyl-4-nitro-5-(trifluoromethyl)benzene
CID 134615299
1-methyl-2,4-dinitrobenzene;1,2-xylene
CID 88735463
2-fluoro-1-methyl-4-(3-nitrophenyl)benzene
CID 70699657
1-(2-fluorophenyl)-4-nitro-2-(trifluoromethyl)benzene
CID 46314596
2-fluoro-1-methyl-4-nitrobenzene;4-methyl-3-(2-phenylethynyl)pyridine
CID 143657530
3-fluoro-4-methyl-N-(2-nitrophenyl)aniline
CID 7779028
1,2-dimethyl-4-nitrobenzene;ethane
CID 90784792
4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
ethane;1-methyl-2-nitro-4-(trifluoromethyl)benzene
CID 142902784
2-methyl-4-nitro-1-(1,1,2,2,2-pentafluoroethyl)benzene
CID 10587102
2-fluoro-1-methyl-4-[2-(trifluoromethyl)phenyl]benzene
CID 123409269
2-methyl-5-nitro-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 90553887

Frequently Asked Questions

What is the IUPAC name of ethane;2-fluoro-1-methyl-4-nitrobenzene;1-nitro-2-(trifluoromethyl)benzene?
The IUPAC name of ethane;2-fluoro-1-methyl-4-nitrobenzene;1-nitro-2-(trifluoromethyl)benzene (CID 164597116) is ethane;2-fluoro-1-methyl-4-nitrobenzene;1-nitro-2-(trifluoromethyl)benzene.
What is the SMILES notation for ethane;2-fluoro-1-methyl-4-nitrobenzene;1-nitro-2-(trifluoromethyl)benzene?
The canonical SMILES for ethane;2-fluoro-1-methyl-4-nitrobenzene;1-nitro-2-(trifluoromethyl)benzene is CC.Cc1ccc([N+](=O)[O-])cc1F.O=[N+]([O-])c1ccccc1C(F)(F)F.
What is the InChIKey of ethane;2-fluoro-1-methyl-4-nitrobenzene;1-nitro-2-(trifluoromethyl)benzene?
The InChIKey is GNPBIXIDPVVZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3NO2.C7H6FNO2.C2H6/c8-7(9,10)5-3-1-2-4-6(5)11(12)13;1-5-2-3-6(9(10)11)4-7(5)8;1-2/h1-4H;2-4H,1H3;1-2H3.
What are the key properties of ethane;2-fluoro-1-methyl-4-nitrobenzene;1-nitro-2-(trifluoromethyl)benzene?
ethane;2-fluoro-1-methyl-4-nitrobenzene;1-nitro-2-(trifluoromethyl)benzene has a molecular weight of 376.31 g/mol, XLogP of 5.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-fluoro-1-methyl-4-nitrobenzene;1-nitro-2-(trifluoromethyl)benzene is sourced from PubChem (CID 164597116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).