1,2-dichloro-3-[2-nitro-6-(trifluoromethyl)phenyl]benzene

C13H6Cl2F3NO2 — CID 118995063

IUPAC1,2-dichloro-3-[2-nitro-6-(trifluoromethyl)phenyl]benzene
SMILESO=[N+]([O-])c1cccc(C(F)(F)F)c1-c1cccc(Cl)c1Cl
InChIInChI=1S/C13H6Cl2F3NO2/c14-9-5-1-3-7(12(9)15)11-8(13(16,17)18)4-2-6-10(11)19(20)21/h1-6H
InChIKeyYYKCSXRPGLPDSX-UHFFFAOYSA-N
MW336.10 g/mol
LogP5.59
Rot. Bonds2

About 1,2-dichloro-3-[2-nitro-6-(trifluoromethyl)phenyl]benzene

1,2-dichloro-3-[2-nitro-6-(trifluoromethyl)phenyl]benzene (PubChem CID 118995063) has the molecular formula C13H6Cl2F3NO2 and a molecular weight of 336.10 g/mol. Its IUPAC name is 1,2-dichloro-3-[2-nitro-6-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Name1,2-dichloro-3-[2-nitro-6-(trifluoromethyl)phenyl]benzene
PubChem CID118995063
Molecular FormulaC13H6Cl2F3NO2
Molecular Weight336.10 g/mol
Exact Mass334.97
IUPAC Name1,2-dichloro-3-[2-nitro-6-(trifluoromethyl)phenyl]benzene
SMILESO=[N+]([O-])c1cccc(C(F)(F)F)c1-c1cccc(Cl)c1Cl
InChIInChI=1S/C13H6Cl2F3NO2/c14-9-5-1-3-7(12(9)15)11-8(13(16,17)18)4-2-6-10(11)19(20)21/h1-6H
InChIKeyYYKCSXRPGLPDSX-UHFFFAOYSA-N
XLogP5.59
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.10
LogP ≤ 55.59
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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Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-3-[2-nitro-6-(trifluoromethyl)phenyl]benzene?
The IUPAC name of 1,2-dichloro-3-[2-nitro-6-(trifluoromethyl)phenyl]benzene (CID 118995063) is 1,2-dichloro-3-[2-nitro-6-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for 1,2-dichloro-3-[2-nitro-6-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for 1,2-dichloro-3-[2-nitro-6-(trifluoromethyl)phenyl]benzene is O=[N+]([O-])c1cccc(C(F)(F)F)c1-c1cccc(Cl)c1Cl.
What is the InChIKey of 1,2-dichloro-3-[2-nitro-6-(trifluoromethyl)phenyl]benzene?
The InChIKey is YYKCSXRPGLPDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2F3NO2/c14-9-5-1-3-7(12(9)15)11-8(13(16,17)18)4-2-6-10(11)19(20)21/h1-6H.
What are the key properties of 1,2-dichloro-3-[2-nitro-6-(trifluoromethyl)phenyl]benzene?
1,2-dichloro-3-[2-nitro-6-(trifluoromethyl)phenyl]benzene has a molecular weight of 336.10 g/mol, XLogP of 5.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-3-[2-nitro-6-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 118995063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).