1,2,3-trichloro-4-[4-(difluoromethoxy)-2-fluorophenyl]benzene

C13H6Cl3F3O — CID 118812520

IUPAC1,2,3-trichloro-4-[4-(difluoromethoxy)-2-fluorophenyl]benzene
SMILESFc1cc(OC(F)F)ccc1-c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H6Cl3F3O/c14-9-4-3-8(11(15)12(9)16)7-2-1-6(5-10(7)17)20-13(18)19/h1-5,13H
InChIKeyPSEJUOVIPWGRQB-UHFFFAOYSA-N
MW341.54 g/mol
LogP6.05
Rot. Bonds3

About 1,2,3-trichloro-4-[4-(difluoromethoxy)-2-fluorophenyl]benzene

1,2,3-trichloro-4-[4-(difluoromethoxy)-2-fluorophenyl]benzene (PubChem CID 118812520) has the molecular formula C13H6Cl3F3O and a molecular weight of 341.54 g/mol. Its IUPAC name is 1,2,3-trichloro-4-[4-(difluoromethoxy)-2-fluorophenyl]benzene.

Molecular Properties

Compound Name1,2,3-trichloro-4-[4-(difluoromethoxy)-2-fluorophenyl]benzene
PubChem CID118812520
Molecular FormulaC13H6Cl3F3O
Molecular Weight341.54 g/mol
Exact Mass339.94
IUPAC Name1,2,3-trichloro-4-[4-(difluoromethoxy)-2-fluorophenyl]benzene
SMILESFc1cc(OC(F)F)ccc1-c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H6Cl3F3O/c14-9-4-3-8(11(15)12(9)16)7-2-1-6(5-10(7)17)20-13(18)19/h1-5,13H
InChIKeyPSEJUOVIPWGRQB-UHFFFAOYSA-N
XLogP6.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.54
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1,2,3-trichloro-4-[2-(difluoromethoxy)-3-fluorophenyl]benzene
CID 118826152
1,2,3-trichloro-4-[2-chloro-3-(difluoromethoxy)phenyl]benzene
CID 134622361
1,3,5-trichloro-2-[2-chloro-4-(difluoromethoxy)phenyl]benzene
CID 134627689
1,2,3-trichloro-4-[3-chloro-2-(difluoromethoxy)phenyl]benzene
CID 118849408
2-chloro-5-(difluoromethoxy)benzenethiol
CID 119002966
4-(difluoromethoxy)-2-fluoro-1-methylbenzene;ethane
CID 142506670
2-chloro-5-(difluoromethoxy)benzenesulfonyl chloride
CID 131456111
4-fluoro-2,5-bis(2,3,4-trichlorophenyl)pyridine
CID 133090114
2-(2,4-dichlorophenyl)-5-(difluoromethoxy)pyridine
CID 170837762
4-(difluoromethoxy)-2-fluoro-N-methylaniline
CID 131040110
2-[2-chloro-5-(difluoromethoxy)-3-fluorophenyl]acetic acid
CID 171003435
5-[4-(difluoromethoxy)-2-fluorophenyl]-1-propan-2-ylimidazole
CID 165482418

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trichloro-4-[4-(difluoromethoxy)-2-fluorophenyl]benzene?
The IUPAC name of 1,2,3-trichloro-4-[4-(difluoromethoxy)-2-fluorophenyl]benzene (CID 118812520) is 1,2,3-trichloro-4-[4-(difluoromethoxy)-2-fluorophenyl]benzene.
What is the SMILES notation for 1,2,3-trichloro-4-[4-(difluoromethoxy)-2-fluorophenyl]benzene?
The canonical SMILES for 1,2,3-trichloro-4-[4-(difluoromethoxy)-2-fluorophenyl]benzene is Fc1cc(OC(F)F)ccc1-c1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of 1,2,3-trichloro-4-[4-(difluoromethoxy)-2-fluorophenyl]benzene?
The InChIKey is PSEJUOVIPWGRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl3F3O/c14-9-4-3-8(11(15)12(9)16)7-2-1-6(5-10(7)17)20-13(18)19/h1-5,13H.
What are the key properties of 1,2,3-trichloro-4-[4-(difluoromethoxy)-2-fluorophenyl]benzene?
1,2,3-trichloro-4-[4-(difluoromethoxy)-2-fluorophenyl]benzene has a molecular weight of 341.54 g/mol, XLogP of 6.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trichloro-4-[4-(difluoromethoxy)-2-fluorophenyl]benzene is sourced from PubChem (CID 118812520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).