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

C15H12F3NO3 — CID 2799039

IUPAC1,3-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]benzene
SMILESCc1cccc(C)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12F3NO3/c1-9-4-3-5-10(2)14(9)22-13-7-6-11(15(16,17)18)8-12(13)19(20)21/h3-8H,1-2H3
InChIKeyZMHHOFDDRUSSSG-UHFFFAOYSA-N
MW311.26 g/mol
LogP5.02
Rot. Bonds3

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

1,3-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]benzene (PubChem CID 2799039) has the molecular formula C15H12F3NO3 and a molecular weight of 311.26 g/mol. Its IUPAC name is 1,3-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]benzene.

Molecular Properties

Compound Name1,3-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]benzene
PubChem CID2799039
Molecular FormulaC15H12F3NO3
Molecular Weight311.26 g/mol
Exact Mass311.08
IUPAC Name1,3-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]benzene
SMILESCc1cccc(C)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12F3NO3/c1-9-4-3-5-10(2)14(9)22-13-7-6-11(15(16,17)18)8-12(13)19(20)21/h3-8H,1-2H3
InChIKeyZMHHOFDDRUSSSG-UHFFFAOYSA-N
XLogP5.02
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.26
LogP ≤ 55.02
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'}

Analyze 1,3-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Fluorodifen
CID 27295
1-Methoxy-4-methyl-2-nitrobenzene
CID 67058
p-Nitrophenyl o-tolyl ether
CID 17123
2-Nitro-4-trifluoromethylanisole
CID 96748
1-(4-Butoxyphenoxy)-2-nitro-4-(trifluoromethyl)benzene
CID 245951
Benzonitrile, 5-nitro-2-(4-(trifluoromethyl)phenoxy)-
CID 514849
Benzene, 1,3-dimethyl-2-(4-nitrophenoxy)-
CID 177573
2-Methyl-6-nitroanisole
CID 297001
2-Nitrophenyl P-tolyl ether
CID 3377310
1-Methoxy-2-nitro-4-phenylbenzene
CID 615238
1-{2-[2-(2-Methoxyphenoxy)ethoxy]ethoxy}-4-methyl-2-nitrobenzene
CID 2284551
4-(4-methylphenoxy)-3-nitrobenzenecarbaldehyde O-methyloxime
CID 9629862

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]benzene?
The IUPAC name of 1,3-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]benzene (CID 2799039) is 1,3-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]benzene.
What is the SMILES notation for 1,3-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]benzene?
The canonical SMILES for 1,3-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]benzene is Cc1cccc(C)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 1,3-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]benzene?
The InChIKey is ZMHHOFDDRUSSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO3/c1-9-4-3-5-10(2)14(9)22-13-7-6-11(15(16,17)18)8-12(13)19(20)21/h3-8H,1-2H3.
What are the key properties of 1,3-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]benzene?
1,3-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]benzene has a molecular weight of 311.26 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]benzene is sourced from PubChem (CID 2799039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).