1,2,4-trichloro-5-[3-(trifluoromethoxy)phenyl]benzene

C13H6Cl3F3O — CID 118994485

IUPAC1,2,4-trichloro-5-[3-(trifluoromethoxy)phenyl]benzene
SMILESFC(F)(F)Oc1cccc(-c2cc(Cl)c(Cl)cc2Cl)c1
InChIInChI=1S/C13H6Cl3F3O/c14-10-6-12(16)11(15)5-9(10)7-2-1-3-8(4-7)20-13(17,18)19/h1-6H
InChIKeyLWNXSLJERGGNEG-UHFFFAOYSA-N
MW341.54 g/mol
LogP6.21
Rot. Bonds2

About 1,2,4-trichloro-5-[3-(trifluoromethoxy)phenyl]benzene

1,2,4-trichloro-5-[3-(trifluoromethoxy)phenyl]benzene (PubChem CID 118994485) has the molecular formula C13H6Cl3F3O and a molecular weight of 341.54 g/mol. Its IUPAC name is 1,2,4-trichloro-5-[3-(trifluoromethoxy)phenyl]benzene.

Molecular Properties

Compound Name1,2,4-trichloro-5-[3-(trifluoromethoxy)phenyl]benzene
PubChem CID118994485
Molecular FormulaC13H6Cl3F3O
Molecular Weight341.54 g/mol
Exact Mass339.94
IUPAC Name1,2,4-trichloro-5-[3-(trifluoromethoxy)phenyl]benzene
SMILESFC(F)(F)Oc1cccc(-c2cc(Cl)c(Cl)cc2Cl)c1
InChIInChI=1S/C13H6Cl3F3O/c14-10-6-12(16)11(15)5-9(10)7-2-1-3-8(4-7)20-13(17,18)19/h1-6H
InChIKeyLWNXSLJERGGNEG-UHFFFAOYSA-N
XLogP6.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.54
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1,2,4-trichloro-5-[3-(trifluoromethoxy)phenyl]benzene with MolForge

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

Launch Full Analysis

Related Compounds

4-(bromomethyl)-1-chloro-2-[3-(trifluoromethoxy)phenyl]benzene
CID 134629432
1,2,4-trichloro-5-[2-chloro-5-(trifluoromethoxy)phenyl]benzene
CID 119003676
3-chloro-5-[3-(trifluoromethoxy)phenyl]-1H-pyridin-4-one
CID 133091466
1,2-dichloro-4-[2-chloro-5-(trifluoromethoxy)phenyl]benzene
CID 119016186
1-fluoro-4-(trifluoromethoxy)-2-[3-(trifluoromethoxy)phenyl]benzene
CID 134629043
1-phenyl-3-(trifluoromethoxy)benzene
CID 46315186
2-chloro-1-(difluoromethyl)-3-[3-(trifluoromethoxy)phenyl]benzene
CID 134619600
1-methyl-2-[3-(trifluoromethoxy)phenyl]benzene
CID 18715807
1,2-difluoro-3-[3-(trifluoromethoxy)phenyl]benzene
CID 22355337
1,2-dimethyl-3-[3-(trifluoromethoxy)phenyl]benzene
CID 57085724
4-chloro-2-(difluoromethoxy)-1-[3-(trifluoromethoxy)phenyl]benzene
CID 118828304
2-chloro-3-[3-(trifluoromethoxy)phenyl]benzoyl chloride
CID 134619623

Frequently Asked Questions

What is the IUPAC name of 1,2,4-trichloro-5-[3-(trifluoromethoxy)phenyl]benzene?
The IUPAC name of 1,2,4-trichloro-5-[3-(trifluoromethoxy)phenyl]benzene (CID 118994485) is 1,2,4-trichloro-5-[3-(trifluoromethoxy)phenyl]benzene.
What is the SMILES notation for 1,2,4-trichloro-5-[3-(trifluoromethoxy)phenyl]benzene?
The canonical SMILES for 1,2,4-trichloro-5-[3-(trifluoromethoxy)phenyl]benzene is FC(F)(F)Oc1cccc(-c2cc(Cl)c(Cl)cc2Cl)c1.
What is the InChIKey of 1,2,4-trichloro-5-[3-(trifluoromethoxy)phenyl]benzene?
The InChIKey is LWNXSLJERGGNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl3F3O/c14-10-6-12(16)11(15)5-9(10)7-2-1-3-8(4-7)20-13(17,18)19/h1-6H.
What are the key properties of 1,2,4-trichloro-5-[3-(trifluoromethoxy)phenyl]benzene?
1,2,4-trichloro-5-[3-(trifluoromethoxy)phenyl]benzene has a molecular weight of 341.54 g/mol, XLogP of 6.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trichloro-5-[3-(trifluoromethoxy)phenyl]benzene is sourced from PubChem (CID 118994485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).