1-(4-chlorophenoxy)-4-nitro-2-(trifluoromethyl)benzene

C13H7ClF3NO3 — CID 726068

IUPAC1-(4-chlorophenoxy)-4-nitro-2-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C13H7ClF3NO3/c14-8-1-4-10(5-2-8)21-12-6-3-9(18(19)20)7-11(12)13(15,16)17/h1-7H
InChIKeyOIZNELPPMYNXST-UHFFFAOYSA-N
MW317.65 g/mol
LogP5.06
Rot. Bonds3

About 1-(4-chlorophenoxy)-4-nitro-2-(trifluoromethyl)benzene

1-(4-chlorophenoxy)-4-nitro-2-(trifluoromethyl)benzene (PubChem CID 726068) has the molecular formula C13H7ClF3NO3 and a molecular weight of 317.65 g/mol. Its IUPAC name is 1-(4-chlorophenoxy)-4-nitro-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(4-chlorophenoxy)-4-nitro-2-(trifluoromethyl)benzene
PubChem CID726068
Molecular FormulaC13H7ClF3NO3
Molecular Weight317.65 g/mol
Exact Mass317.01
IUPAC Name1-(4-chlorophenoxy)-4-nitro-2-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C13H7ClF3NO3/c14-8-1-4-10(5-2-8)21-12-6-3-9(18(19)20)7-11(12)13(15,16)17/h1-7H
InChIKeyOIZNELPPMYNXST-UHFFFAOYSA-N
XLogP5.06
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.65
LogP ≤ 55.06
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenoxy)-4-nitro-2-(trifluoromethyl)benzene?
The IUPAC name of 1-(4-chlorophenoxy)-4-nitro-2-(trifluoromethyl)benzene (CID 726068) is 1-(4-chlorophenoxy)-4-nitro-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(4-chlorophenoxy)-4-nitro-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-(4-chlorophenoxy)-4-nitro-2-(trifluoromethyl)benzene is O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2)c(C(F)(F)F)c1.
What is the InChIKey of 1-(4-chlorophenoxy)-4-nitro-2-(trifluoromethyl)benzene?
The InChIKey is OIZNELPPMYNXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF3NO3/c14-8-1-4-10(5-2-8)21-12-6-3-9(18(19)20)7-11(12)13(15,16)17/h1-7H.
What are the key properties of 1-(4-chlorophenoxy)-4-nitro-2-(trifluoromethyl)benzene?
1-(4-chlorophenoxy)-4-nitro-2-(trifluoromethyl)benzene has a molecular weight of 317.65 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenoxy)-4-nitro-2-(trifluoromethyl)benzene is sourced from PubChem (CID 726068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).