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

C13H7ClF3NO3 — CID 2797488

IUPAC4-(4-chlorophenoxy)-1-nitro-2-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2)cc1C(F)(F)F
InChIInChI=1S/C13H7ClF3NO3/c14-8-1-3-9(4-2-8)21-10-5-6-12(18(19)20)11(7-10)13(15,16)17/h1-7H
InChIKeyVRVZMFYGGLZBQO-UHFFFAOYSA-N
MW317.65 g/mol
LogP5.06
Rot. Bonds3

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

4-(4-chlorophenoxy)-1-nitro-2-(trifluoromethyl)benzene (PubChem CID 2797488) has the molecular formula C13H7ClF3NO3 and a molecular weight of 317.65 g/mol. Its IUPAC name is 4-(4-chlorophenoxy)-1-nitro-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-(4-chlorophenoxy)-1-nitro-2-(trifluoromethyl)benzene
PubChem CID2797488
Molecular FormulaC13H7ClF3NO3
Molecular Weight317.65 g/mol
Exact Mass317.01
IUPAC Name4-(4-chlorophenoxy)-1-nitro-2-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2)cc1C(F)(F)F
InChIInChI=1S/C13H7ClF3NO3/c14-8-1-3-9(4-2-8)21-10-5-6-12(18(19)20)11(7-10)13(15,16)17/h1-7H
InChIKeyVRVZMFYGGLZBQO-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'}

Analyze 4-(4-chlorophenoxy)-1-nitro-2-(trifluoromethyl)benzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenoxy)-1-nitro-2-(trifluoromethyl)benzene?
The IUPAC name of 4-(4-chlorophenoxy)-1-nitro-2-(trifluoromethyl)benzene (CID 2797488) is 4-(4-chlorophenoxy)-1-nitro-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-(4-chlorophenoxy)-1-nitro-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-(4-chlorophenoxy)-1-nitro-2-(trifluoromethyl)benzene is O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2)cc1C(F)(F)F.
What is the InChIKey of 4-(4-chlorophenoxy)-1-nitro-2-(trifluoromethyl)benzene?
The InChIKey is VRVZMFYGGLZBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF3NO3/c14-8-1-3-9(4-2-8)21-10-5-6-12(18(19)20)11(7-10)13(15,16)17/h1-7H.
What are the key properties of 4-(4-chlorophenoxy)-1-nitro-2-(trifluoromethyl)benzene?
4-(4-chlorophenoxy)-1-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 4-(4-chlorophenoxy)-1-nitro-2-(trifluoromethyl)benzene is sourced from PubChem (CID 2797488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).