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

C13H6Cl3F3O — CID 119016233

IUPAC1,2,5-trichloro-3-[4-(trifluoromethoxy)phenyl]benzene
SMILESFC(F)(F)Oc1ccc(-c2cc(Cl)cc(Cl)c2Cl)cc1
InChIInChI=1S/C13H6Cl3F3O/c14-8-5-10(12(16)11(15)6-8)7-1-3-9(4-2-7)20-13(17,18)19/h1-6H
InChIKeyPAOWPOXPAKZMJP-UHFFFAOYSA-N
MW341.54 g/mol
LogP6.21
Rot. Bonds2

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

1,2,5-trichloro-3-[4-(trifluoromethoxy)phenyl]benzene (PubChem CID 119016233) has the molecular formula C13H6Cl3F3O and a molecular weight of 341.54 g/mol. Its IUPAC name is 1,2,5-trichloro-3-[4-(trifluoromethoxy)phenyl]benzene.

Molecular Properties

Compound Name1,2,5-trichloro-3-[4-(trifluoromethoxy)phenyl]benzene
PubChem CID119016233
Molecular FormulaC13H6Cl3F3O
Molecular Weight341.54 g/mol
Exact Mass339.94
IUPAC Name1,2,5-trichloro-3-[4-(trifluoromethoxy)phenyl]benzene
SMILESFC(F)(F)Oc1ccc(-c2cc(Cl)cc(Cl)c2Cl)cc1
InChIInChI=1S/C13H6Cl3F3O/c14-8-5-10(12(16)11(15)6-8)7-1-3-9(4-2-7)20-13(17,18)19/h1-6H
InChIKeyPAOWPOXPAKZMJP-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

2,4-dichloro-1-[4-(trifluoromethoxy)phenyl]benzene
CID 119008449
1-chloro-2,3,5,6-tetrafluoro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 134627917
4-chloro-1-methoxy-2-[4-(trifluoromethoxy)phenyl]benzene
CID 134629678
2-chloro-1-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)benzene
CID 118999105
1,2,3-trichloro-5-[2-chloro-4-(trifluoromethoxy)phenyl]benzene
CID 134622938
4-chloro-2-(difluoromethyl)-1-[4-(trifluoromethoxy)phenyl]benzene
CID 118844964
2-[4-chloro-3-[4-(trifluoromethoxy)phenyl]phenyl]acetonitrile
CID 134631021
3-chloro-2-[4-(trifluoromethoxy)phenyl]benzonitrile
CID 134630909
5-chloro-2-methyl-4-[4-(trifluoromethoxy)phenyl]aniline
CID 171916719
5-chloro-N,N-dimethyl-2-[4-(trifluoromethoxy)phenyl]aniline
CID 118813118
1-chloro-3-fluoro-4-methyl-2-[4-(trifluoromethoxy)phenyl]benzene
CID 164895087
2-amino-6-(2,4-dichlorophenyl)-5-methyl-4-[4-(trifluoromethoxy)phenyl]pyridine-3-carbonitrile
CID 3337530

Frequently Asked Questions

What is the IUPAC name of 1,2,5-trichloro-3-[4-(trifluoromethoxy)phenyl]benzene?
The IUPAC name of 1,2,5-trichloro-3-[4-(trifluoromethoxy)phenyl]benzene (CID 119016233) is 1,2,5-trichloro-3-[4-(trifluoromethoxy)phenyl]benzene.
What is the SMILES notation for 1,2,5-trichloro-3-[4-(trifluoromethoxy)phenyl]benzene?
The canonical SMILES for 1,2,5-trichloro-3-[4-(trifluoromethoxy)phenyl]benzene is FC(F)(F)Oc1ccc(-c2cc(Cl)cc(Cl)c2Cl)cc1.
What is the InChIKey of 1,2,5-trichloro-3-[4-(trifluoromethoxy)phenyl]benzene?
The InChIKey is PAOWPOXPAKZMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl3F3O/c14-8-5-10(12(16)11(15)6-8)7-1-3-9(4-2-7)20-13(17,18)19/h1-6H.
What are the key properties of 1,2,5-trichloro-3-[4-(trifluoromethoxy)phenyl]benzene?
1,2,5-trichloro-3-[4-(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 1,2,5-trichloro-3-[4-(trifluoromethoxy)phenyl]benzene is sourced from PubChem (CID 119016233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).