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

C13H6Cl4F2 — CID 118809022

IUPAC1,2,3-trichloro-5-[4-chloro-2-(difluoromethyl)phenyl]benzene
SMILESFC(F)c1cc(Cl)ccc1-c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C13H6Cl4F2/c14-7-1-2-8(9(5-7)13(18)19)6-3-10(15)12(17)11(16)4-6/h1-5,13H
InChIKeyXLYKBBGTOZFOBI-UHFFFAOYSA-N
MW342.00 g/mol
LogP6.90
Rot. Bonds2

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

1,2,3-trichloro-5-[4-chloro-2-(difluoromethyl)phenyl]benzene (PubChem CID 118809022) has the molecular formula C13H6Cl4F2 and a molecular weight of 342.00 g/mol. Its IUPAC name is 1,2,3-trichloro-5-[4-chloro-2-(difluoromethyl)phenyl]benzene.

Molecular Properties

Compound Name1,2,3-trichloro-5-[4-chloro-2-(difluoromethyl)phenyl]benzene
PubChem CID118809022
Molecular FormulaC13H6Cl4F2
Molecular Weight342.00 g/mol
Exact Mass339.92
IUPAC Name1,2,3-trichloro-5-[4-chloro-2-(difluoromethyl)phenyl]benzene
SMILESFC(F)c1cc(Cl)ccc1-c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C13H6Cl4F2/c14-7-1-2-8(9(5-7)13(18)19)6-3-10(15)12(17)11(16)4-6/h1-5,13H
InChIKeyXLYKBBGTOZFOBI-UHFFFAOYSA-N
XLogP6.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.00
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-trichloro-5-[4-chloro-2-(difluoromethyl)phenyl]benzene?
The IUPAC name of 1,2,3-trichloro-5-[4-chloro-2-(difluoromethyl)phenyl]benzene (CID 118809022) is 1,2,3-trichloro-5-[4-chloro-2-(difluoromethyl)phenyl]benzene.
What is the SMILES notation for 1,2,3-trichloro-5-[4-chloro-2-(difluoromethyl)phenyl]benzene?
The canonical SMILES for 1,2,3-trichloro-5-[4-chloro-2-(difluoromethyl)phenyl]benzene is FC(F)c1cc(Cl)ccc1-c1cc(Cl)c(Cl)c(Cl)c1.
What is the InChIKey of 1,2,3-trichloro-5-[4-chloro-2-(difluoromethyl)phenyl]benzene?
The InChIKey is XLYKBBGTOZFOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl4F2/c14-7-1-2-8(9(5-7)13(18)19)6-3-10(15)12(17)11(16)4-6/h1-5,13H.
What are the key properties of 1,2,3-trichloro-5-[4-chloro-2-(difluoromethyl)phenyl]benzene?
1,2,3-trichloro-5-[4-chloro-2-(difluoromethyl)phenyl]benzene has a molecular weight of 342.00 g/mol, XLogP of 6.90, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trichloro-5-[4-chloro-2-(difluoromethyl)phenyl]benzene is sourced from PubChem (CID 118809022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).