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

C7H2Cl2F3NO2 — CID 142650771

IUPAC1,4-dichloro-2-nitro-3-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1c(Cl)ccc(Cl)c1C(F)(F)F
InChIInChI=1S/C7H2Cl2F3NO2/c8-3-1-2-4(9)6(13(14)15)5(3)7(10,11)12/h1-2H
InChIKeyFGDMDEIBGZNSHL-UHFFFAOYSA-N
MW260.00 g/mol
LogP3.92
Rot. Bonds1

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

1,4-dichloro-2-nitro-3-(trifluoromethyl)benzene (PubChem CID 142650771) has the molecular formula C7H2Cl2F3NO2 and a molecular weight of 260.00 g/mol. Its IUPAC name is 1,4-dichloro-2-nitro-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1,4-dichloro-2-nitro-3-(trifluoromethyl)benzene
PubChem CID142650771
Molecular FormulaC7H2Cl2F3NO2
Molecular Weight260.00 g/mol
Exact Mass258.94
IUPAC Name1,4-dichloro-2-nitro-3-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1c(Cl)ccc(Cl)c1C(F)(F)F
InChIInChI=1S/C7H2Cl2F3NO2/c8-3-1-2-4(9)6(13(14)15)5(3)7(10,11)12/h1-2H
InChIKeyFGDMDEIBGZNSHL-UHFFFAOYSA-N
XLogP3.92
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.00
LogP ≤ 53.92
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 1,4-dichloro-2-nitro-3-(trifluoromethyl)benzene?
The IUPAC name of 1,4-dichloro-2-nitro-3-(trifluoromethyl)benzene (CID 142650771) is 1,4-dichloro-2-nitro-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1,4-dichloro-2-nitro-3-(trifluoromethyl)benzene?
The canonical SMILES for 1,4-dichloro-2-nitro-3-(trifluoromethyl)benzene is O=[N+]([O-])c1c(Cl)ccc(Cl)c1C(F)(F)F.
What is the InChIKey of 1,4-dichloro-2-nitro-3-(trifluoromethyl)benzene?
The InChIKey is FGDMDEIBGZNSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2Cl2F3NO2/c8-3-1-2-4(9)6(13(14)15)5(3)7(10,11)12/h1-2H.
What are the key properties of 1,4-dichloro-2-nitro-3-(trifluoromethyl)benzene?
1,4-dichloro-2-nitro-3-(trifluoromethyl)benzene has a molecular weight of 260.00 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dichloro-2-nitro-3-(trifluoromethyl)benzene is sourced from PubChem (CID 142650771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).