2,3-dimethyl-1-nitro-4-(trifluoromethyl)benzene

C9H8F3NO2 — CID 119006674

IUPAC2,3-dimethyl-1-nitro-4-(trifluoromethyl)benzene
SMILESCc1c([N+](=O)[O-])ccc(C(F)(F)F)c1C
InChIInChI=1S/C9H8F3NO2/c1-5-6(2)8(13(14)15)4-3-7(5)9(10,11)12/h3-4H,1-2H3
InChIKeyVHUFTXMDGBCYBS-UHFFFAOYSA-N
MW219.16 g/mol
LogP3.23
Rot. Bonds1

About 2,3-dimethyl-1-nitro-4-(trifluoromethyl)benzene

2,3-dimethyl-1-nitro-4-(trifluoromethyl)benzene (PubChem CID 119006674) has the molecular formula C9H8F3NO2 and a molecular weight of 219.16 g/mol. Its IUPAC name is 2,3-dimethyl-1-nitro-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2,3-dimethyl-1-nitro-4-(trifluoromethyl)benzene
PubChem CID119006674
Molecular FormulaC9H8F3NO2
Molecular Weight219.16 g/mol
Exact Mass219.05
IUPAC Name2,3-dimethyl-1-nitro-4-(trifluoromethyl)benzene
SMILESCc1c([N+](=O)[O-])ccc(C(F)(F)F)c1C
InChIInChI=1S/C9H8F3NO2/c1-5-6(2)8(13(14)15)4-3-7(5)9(10,11)12/h3-4H,1-2H3
InChIKeyVHUFTXMDGBCYBS-UHFFFAOYSA-N
XLogP3.23
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.16
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(chloromethyl)-3-methyl-1-nitro-4-(trifluoromethyl)benzene
CID 131321722
2-(bromomethyl)-3-methyl-1-nitro-4-(trifluoromethyl)benzene
CID 131325582
[2-methyl-6-nitro-3-(trifluoromethyl)phenyl]methanol
CID 131328450
4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
1,3-dimethyl-4-nitro-2-(trifluoromethylsulfanyl)benzene
CID 135743542
[3-methyl-4-nitro-2-(trifluoromethyl)phenyl]methanol
CID 131328456
1-(fluoromethyl)-2,3-dimethyl-4-nitrobenzene
CID 118819005
2-bromo-6-nitro-3-(trifluoromethyl)aniline
CID 131372104
1-[2-bromo-6-nitro-3-(trifluoromethyl)phenyl]ethanone
CID 171003034
4-ethyl-2-nitro-1-(trifluoromethyl)benzene
CID 70585415
2-fluoro-3-methyl-1-nitro-4-(trifluoromethylsulfanyl)benzene
CID 134620279
1,2,3,4,5-pentafluoro-6-[3-nitro-4-(trifluoromethyl)phenyl]benzene
CID 118812925

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1-nitro-4-(trifluoromethyl)benzene?
The IUPAC name of 2,3-dimethyl-1-nitro-4-(trifluoromethyl)benzene (CID 119006674) is 2,3-dimethyl-1-nitro-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2,3-dimethyl-1-nitro-4-(trifluoromethyl)benzene?
The canonical SMILES for 2,3-dimethyl-1-nitro-4-(trifluoromethyl)benzene is Cc1c([N+](=O)[O-])ccc(C(F)(F)F)c1C.
What is the InChIKey of 2,3-dimethyl-1-nitro-4-(trifluoromethyl)benzene?
The InChIKey is VHUFTXMDGBCYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO2/c1-5-6(2)8(13(14)15)4-3-7(5)9(10,11)12/h3-4H,1-2H3.
What are the key properties of 2,3-dimethyl-1-nitro-4-(trifluoromethyl)benzene?
2,3-dimethyl-1-nitro-4-(trifluoromethyl)benzene has a molecular weight of 219.16 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1-nitro-4-(trifluoromethyl)benzene is sourced from PubChem (CID 119006674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).