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

C13H7BrF3NO3 — CID 2782262

IUPAC1-(2-bromophenoxy)-2-nitro-4-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccccc1Br
InChIInChI=1S/C13H7BrF3NO3/c14-9-3-1-2-4-11(9)21-12-6-5-8(13(15,16)17)7-10(12)18(19)20/h1-7H
InChIKeyMEJCOJYNRIVQRG-UHFFFAOYSA-N
MW362.10 g/mol
LogP5.17
Rot. Bonds3

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

1-(2-bromophenoxy)-2-nitro-4-(trifluoromethyl)benzene (PubChem CID 2782262) has the molecular formula C13H7BrF3NO3 and a molecular weight of 362.10 g/mol. Its IUPAC name is 1-(2-bromophenoxy)-2-nitro-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(2-bromophenoxy)-2-nitro-4-(trifluoromethyl)benzene
PubChem CID2782262
Molecular FormulaC13H7BrF3NO3
Molecular Weight362.10 g/mol
Exact Mass360.96
IUPAC Name1-(2-bromophenoxy)-2-nitro-4-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccccc1Br
InChIInChI=1S/C13H7BrF3NO3/c14-9-3-1-2-4-11(9)21-12-6-5-8(13(15,16)17)7-10(12)18(19)20/h1-7H
InChIKeyMEJCOJYNRIVQRG-UHFFFAOYSA-N
XLogP5.17
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.10
LogP ≤ 55.17
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-(2-bromophenoxy)-2-nitro-4-(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 1-(2-bromophenoxy)-2-nitro-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(2-bromophenoxy)-2-nitro-4-(trifluoromethyl)benzene (CID 2782262) is 1-(2-bromophenoxy)-2-nitro-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(2-bromophenoxy)-2-nitro-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(2-bromophenoxy)-2-nitro-4-(trifluoromethyl)benzene is O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccccc1Br.
What is the InChIKey of 1-(2-bromophenoxy)-2-nitro-4-(trifluoromethyl)benzene?
The InChIKey is MEJCOJYNRIVQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrF3NO3/c14-9-3-1-2-4-11(9)21-12-6-5-8(13(15,16)17)7-10(12)18(19)20/h1-7H.
What are the key properties of 1-(2-bromophenoxy)-2-nitro-4-(trifluoromethyl)benzene?
1-(2-bromophenoxy)-2-nitro-4-(trifluoromethyl)benzene has a molecular weight of 362.10 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenoxy)-2-nitro-4-(trifluoromethyl)benzene is sourced from PubChem (CID 2782262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).