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

C13H6Cl3F3O — CID 118848876

IUPAC1,2,4-trichloro-3-[2-(trifluoromethoxy)phenyl]benzene
SMILESFC(F)(F)Oc1ccccc1-c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C13H6Cl3F3O/c14-8-5-6-9(15)12(16)11(8)7-3-1-2-4-10(7)20-13(17,18)19/h1-6H
InChIKeyIVZXMMRQFAKTFG-UHFFFAOYSA-N
MW341.54 g/mol
LogP6.21
Rot. Bonds2

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

1,2,4-trichloro-3-[2-(trifluoromethoxy)phenyl]benzene (PubChem CID 118848876) has the molecular formula C13H6Cl3F3O and a molecular weight of 341.54 g/mol. Its IUPAC name is 1,2,4-trichloro-3-[2-(trifluoromethoxy)phenyl]benzene.

Molecular Properties

Compound Name1,2,4-trichloro-3-[2-(trifluoromethoxy)phenyl]benzene
PubChem CID118848876
Molecular FormulaC13H6Cl3F3O
Molecular Weight341.54 g/mol
Exact Mass339.94
IUPAC Name1,2,4-trichloro-3-[2-(trifluoromethoxy)phenyl]benzene
SMILESFC(F)(F)Oc1ccccc1-c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C13H6Cl3F3O/c14-8-5-6-9(15)12(16)11(8)7-3-1-2-4-10(7)20-13(17,18)19/h1-6H
InChIKeyIVZXMMRQFAKTFG-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'}

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Related Compounds

1,2-dichloro-3-[2-(trifluoromethoxy)phenyl]benzene
CID 118996198
2,4-dichloro-3-[2-(trifluoromethoxy)phenyl]pyridine
CID 134617905
1-(trifluoromethoxy)-2-[2-(trifluoromethoxy)phenyl]benzene
CID 18785200
1,3-difluoro-2-[2-(trifluoromethoxy)phenyl]benzene
CID 22617307
1-chloro-2-methyl-4-[2-(trifluoromethoxy)phenyl]benzene
CID 134627988
3,4,5-tris[2-(trifluoromethoxy)phenyl]pyridine
CID 134622953
2,3-dichloro-4-[2-(trifluoromethoxy)phenyl]pyridine
CID 119003076
3-chloro-2-fluoro-4-[2-(trifluoromethoxy)phenyl]pyridine
CID 133088932
3,5-difluoro-4-[2-(trifluoromethoxy)phenyl]aniline
CID 89422799
[2-[2-(trifluoromethoxy)phenyl]phenyl]azanium
CID 147037666
1-(trifluoromethoxy)-2-[2-(trifluoromethyl)phenyl]benzene
CID 91059190
5-chloro-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 54883856

Frequently Asked Questions

What is the IUPAC name of 1,2,4-trichloro-3-[2-(trifluoromethoxy)phenyl]benzene?
The IUPAC name of 1,2,4-trichloro-3-[2-(trifluoromethoxy)phenyl]benzene (CID 118848876) is 1,2,4-trichloro-3-[2-(trifluoromethoxy)phenyl]benzene.
What is the SMILES notation for 1,2,4-trichloro-3-[2-(trifluoromethoxy)phenyl]benzene?
The canonical SMILES for 1,2,4-trichloro-3-[2-(trifluoromethoxy)phenyl]benzene is FC(F)(F)Oc1ccccc1-c1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of 1,2,4-trichloro-3-[2-(trifluoromethoxy)phenyl]benzene?
The InChIKey is IVZXMMRQFAKTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl3F3O/c14-8-5-6-9(15)12(16)11(8)7-3-1-2-4-10(7)20-13(17,18)19/h1-6H.
What are the key properties of 1,2,4-trichloro-3-[2-(trifluoromethoxy)phenyl]benzene?
1,2,4-trichloro-3-[2-(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-3-[2-(trifluoromethoxy)phenyl]benzene is sourced from PubChem (CID 118848876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).