1,2,4-trifluoro-3,5-dimethoxy-6-methylbenzene

C9H9F3O2 — CID 54368539

IUPAC1,2,4-trifluoro-3,5-dimethoxy-6-methylbenzene
SMILESCOc1c(C)c(F)c(F)c(OC)c1F
InChIInChI=1S/C9H9F3O2/c1-4-5(10)6(11)9(14-3)7(12)8(4)13-2/h1-3H3
InChIKeyYGPOJGOSXCZYOK-UHFFFAOYSA-N
MW206.16 g/mol
LogP2.43
Rot. Bonds2

About 1,2,4-trifluoro-3,5-dimethoxy-6-methylbenzene

1,2,4-trifluoro-3,5-dimethoxy-6-methylbenzene (PubChem CID 54368539) has the molecular formula C9H9F3O2 and a molecular weight of 206.16 g/mol. Its IUPAC name is 1,2,4-trifluoro-3,5-dimethoxy-6-methylbenzene.

Molecular Properties

Compound Name1,2,4-trifluoro-3,5-dimethoxy-6-methylbenzene
PubChem CID54368539
Molecular FormulaC9H9F3O2
Molecular Weight206.16 g/mol
Exact Mass206.06
IUPAC Name1,2,4-trifluoro-3,5-dimethoxy-6-methylbenzene
SMILESCOc1c(C)c(F)c(F)c(OC)c1F
InChIInChI=1S/C9H9F3O2/c1-4-5(10)6(11)9(14-3)7(12)8(4)13-2/h1-3H3
InChIKeyYGPOJGOSXCZYOK-UHFFFAOYSA-N
XLogP2.43
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.16
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,4-trifluoro-3,5-dimethoxy-6-methylbenzene?
The IUPAC name of 1,2,4-trifluoro-3,5-dimethoxy-6-methylbenzene (CID 54368539) is 1,2,4-trifluoro-3,5-dimethoxy-6-methylbenzene.
What is the SMILES notation for 1,2,4-trifluoro-3,5-dimethoxy-6-methylbenzene?
The canonical SMILES for 1,2,4-trifluoro-3,5-dimethoxy-6-methylbenzene is COc1c(C)c(F)c(F)c(OC)c1F.
What is the InChIKey of 1,2,4-trifluoro-3,5-dimethoxy-6-methylbenzene?
The InChIKey is YGPOJGOSXCZYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O2/c1-4-5(10)6(11)9(14-3)7(12)8(4)13-2/h1-3H3.
What are the key properties of 1,2,4-trifluoro-3,5-dimethoxy-6-methylbenzene?
1,2,4-trifluoro-3,5-dimethoxy-6-methylbenzene has a molecular weight of 206.16 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trifluoro-3,5-dimethoxy-6-methylbenzene is sourced from PubChem (CID 54368539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).