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

C13H7Cl4F — CID 134622332

IUPAC1,2,3-trichloro-4-[3-(chloromethyl)-2-fluorophenyl]benzene
SMILESFc1c(CCl)cccc1-c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H7Cl4F/c14-6-7-2-1-3-9(13(7)18)8-4-5-10(15)12(17)11(8)16/h1-5H,6H2
InChIKeyXSORUEREHSTVNH-UHFFFAOYSA-N
MW324.01 g/mol
LogP6.19
Rot. Bonds2

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

1,2,3-trichloro-4-[3-(chloromethyl)-2-fluorophenyl]benzene (PubChem CID 134622332) has the molecular formula C13H7Cl4F and a molecular weight of 324.01 g/mol. Its IUPAC name is 1,2,3-trichloro-4-[3-(chloromethyl)-2-fluorophenyl]benzene.

Molecular Properties

Compound Name1,2,3-trichloro-4-[3-(chloromethyl)-2-fluorophenyl]benzene
PubChem CID134622332
Molecular FormulaC13H7Cl4F
Molecular Weight324.01 g/mol
Exact Mass321.93
IUPAC Name1,2,3-trichloro-4-[3-(chloromethyl)-2-fluorophenyl]benzene
SMILESFc1c(CCl)cccc1-c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H7Cl4F/c14-6-7-2-1-3-9(13(7)18)8-4-5-10(15)12(17)11(8)16/h1-5H,6H2
InChIKeyXSORUEREHSTVNH-UHFFFAOYSA-N
XLogP6.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.01
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-4-[3-(chloromethyl)-2-fluorophenyl]benzene?
The IUPAC name of 1,2,3-trichloro-4-[3-(chloromethyl)-2-fluorophenyl]benzene (CID 134622332) is 1,2,3-trichloro-4-[3-(chloromethyl)-2-fluorophenyl]benzene.
What is the SMILES notation for 1,2,3-trichloro-4-[3-(chloromethyl)-2-fluorophenyl]benzene?
The canonical SMILES for 1,2,3-trichloro-4-[3-(chloromethyl)-2-fluorophenyl]benzene is Fc1c(CCl)cccc1-c1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of 1,2,3-trichloro-4-[3-(chloromethyl)-2-fluorophenyl]benzene?
The InChIKey is XSORUEREHSTVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl4F/c14-6-7-2-1-3-9(13(7)18)8-4-5-10(15)12(17)11(8)16/h1-5H,6H2.
What are the key properties of 1,2,3-trichloro-4-[3-(chloromethyl)-2-fluorophenyl]benzene?
1,2,3-trichloro-4-[3-(chloromethyl)-2-fluorophenyl]benzene has a molecular weight of 324.01 g/mol, XLogP of 6.19, 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-4-[3-(chloromethyl)-2-fluorophenyl]benzene is sourced from PubChem (CID 134622332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).