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

C11H13F3O2 — CID 54258237

IUPAC1,3-diethoxy-2,4,5-trifluoro-6-methylbenzene
SMILESCCOc1c(C)c(F)c(F)c(OCC)c1F
InChIInChI=1S/C11H13F3O2/c1-4-15-10-6(3)7(12)8(13)11(9(10)14)16-5-2/h4-5H2,1-3H3
InChIKeyLVRMSIMGAXLHFO-UHFFFAOYSA-N
MW234.22 g/mol
LogP3.21
Rot. Bonds4

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

1,3-diethoxy-2,4,5-trifluoro-6-methylbenzene (PubChem CID 54258237) has the molecular formula C11H13F3O2 and a molecular weight of 234.22 g/mol. Its IUPAC name is 1,3-diethoxy-2,4,5-trifluoro-6-methylbenzene.

Molecular Properties

Compound Name1,3-diethoxy-2,4,5-trifluoro-6-methylbenzene
PubChem CID54258237
Molecular FormulaC11H13F3O2
Molecular Weight234.22 g/mol
Exact Mass234.09
IUPAC Name1,3-diethoxy-2,4,5-trifluoro-6-methylbenzene
SMILESCCOc1c(C)c(F)c(F)c(OCC)c1F
InChIInChI=1S/C11H13F3O2/c1-4-15-10-6(3)7(12)8(13)11(9(10)14)16-5-2/h4-5H2,1-3H3
InChIKeyLVRMSIMGAXLHFO-UHFFFAOYSA-N
XLogP3.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 53.21
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 1,3-diethoxy-2,4,5-trifluoro-6-methylbenzene?
The IUPAC name of 1,3-diethoxy-2,4,5-trifluoro-6-methylbenzene (CID 54258237) is 1,3-diethoxy-2,4,5-trifluoro-6-methylbenzene.
What is the SMILES notation for 1,3-diethoxy-2,4,5-trifluoro-6-methylbenzene?
The canonical SMILES for 1,3-diethoxy-2,4,5-trifluoro-6-methylbenzene is CCOc1c(C)c(F)c(F)c(OCC)c1F.
What is the InChIKey of 1,3-diethoxy-2,4,5-trifluoro-6-methylbenzene?
The InChIKey is LVRMSIMGAXLHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O2/c1-4-15-10-6(3)7(12)8(13)11(9(10)14)16-5-2/h4-5H2,1-3H3.
What are the key properties of 1,3-diethoxy-2,4,5-trifluoro-6-methylbenzene?
1,3-diethoxy-2,4,5-trifluoro-6-methylbenzene has a molecular weight of 234.22 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethoxy-2,4,5-trifluoro-6-methylbenzene is sourced from PubChem (CID 54258237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).