1,3-dichloro-2-(chloromethyl)-4,5,6-trifluorobenzene

C7H2Cl3F3 — CID 130788055

IUPAC1,3-dichloro-2-(chloromethyl)-4,5,6-trifluorobenzene
SMILESFc1c(F)c(Cl)c(CCl)c(Cl)c1F
InChIInChI=1S/C7H2Cl3F3/c8-1-2-3(9)5(11)7(13)6(12)4(2)10/h1H2
InChIKeyWNPAYHPHZXZGAG-UHFFFAOYSA-N
MW249.45 g/mol
LogP4.15
Rot. Bonds1

About 1,3-dichloro-2-(chloromethyl)-4,5,6-trifluorobenzene

1,3-dichloro-2-(chloromethyl)-4,5,6-trifluorobenzene (PubChem CID 130788055) has the molecular formula C7H2Cl3F3 and a molecular weight of 249.45 g/mol. Its IUPAC name is 1,3-dichloro-2-(chloromethyl)-4,5,6-trifluorobenzene.

Molecular Properties

Compound Name1,3-dichloro-2-(chloromethyl)-4,5,6-trifluorobenzene
PubChem CID130788055
Molecular FormulaC7H2Cl3F3
Molecular Weight249.45 g/mol
Exact Mass247.92
IUPAC Name1,3-dichloro-2-(chloromethyl)-4,5,6-trifluorobenzene
SMILESFc1c(F)c(Cl)c(CCl)c(Cl)c1F
InChIInChI=1S/C7H2Cl3F3/c8-1-2-3(9)5(11)7(13)6(12)4(2)10/h1H2
InChIKeyWNPAYHPHZXZGAG-UHFFFAOYSA-N
XLogP4.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.45
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-(chloromethyl)-4,5,6-trifluorobenzene?
The IUPAC name of 1,3-dichloro-2-(chloromethyl)-4,5,6-trifluorobenzene (CID 130788055) is 1,3-dichloro-2-(chloromethyl)-4,5,6-trifluorobenzene.
What is the SMILES notation for 1,3-dichloro-2-(chloromethyl)-4,5,6-trifluorobenzene?
The canonical SMILES for 1,3-dichloro-2-(chloromethyl)-4,5,6-trifluorobenzene is Fc1c(F)c(Cl)c(CCl)c(Cl)c1F.
What is the InChIKey of 1,3-dichloro-2-(chloromethyl)-4,5,6-trifluorobenzene?
The InChIKey is WNPAYHPHZXZGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2Cl3F3/c8-1-2-3(9)5(11)7(13)6(12)4(2)10/h1H2.
What are the key properties of 1,3-dichloro-2-(chloromethyl)-4,5,6-trifluorobenzene?
1,3-dichloro-2-(chloromethyl)-4,5,6-trifluorobenzene has a molecular weight of 249.45 g/mol, XLogP of 4.15, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-(chloromethyl)-4,5,6-trifluorobenzene is sourced from PubChem (CID 130788055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).