2-(dimethoxymethyl)-3-(methoxymethoxy)-1-methyl-4-(trifluoromethyl)benzene

C13H17F3O4 — CID 67119209

IUPAC2-(dimethoxymethyl)-3-(methoxymethoxy)-1-methyl-4-(trifluoromethyl)benzene
SMILESCOCOc1c(C(F)(F)F)ccc(C)c1C(OC)OC
InChIInChI=1S/C13H17F3O4/c1-8-5-6-9(13(14,15)16)11(20-7-17-2)10(8)12(18-3)19-4/h5-6,12H,7H2,1-4H3
InChIKeyNWHDLIGSJFSZMD-UHFFFAOYSA-N
MW294.27 g/mol
LogP3.29
Rot. Bonds6

About 2-(dimethoxymethyl)-3-(methoxymethoxy)-1-methyl-4-(trifluoromethyl)benzene

2-(dimethoxymethyl)-3-(methoxymethoxy)-1-methyl-4-(trifluoromethyl)benzene (PubChem CID 67119209) has the molecular formula C13H17F3O4 and a molecular weight of 294.27 g/mol. Its IUPAC name is 2-(dimethoxymethyl)-3-(methoxymethoxy)-1-methyl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-(dimethoxymethyl)-3-(methoxymethoxy)-1-methyl-4-(trifluoromethyl)benzene
PubChem CID67119209
Molecular FormulaC13H17F3O4
Molecular Weight294.27 g/mol
Exact Mass294.11
IUPAC Name2-(dimethoxymethyl)-3-(methoxymethoxy)-1-methyl-4-(trifluoromethyl)benzene
SMILESCOCOc1c(C(F)(F)F)ccc(C)c1C(OC)OC
InChIInChI=1S/C13H17F3O4/c1-8-5-6-9(13(14,15)16)11(20-7-17-2)10(8)12(18-3)19-4/h5-6,12H,7H2,1-4H3
InChIKeyNWHDLIGSJFSZMD-UHFFFAOYSA-N
XLogP3.29
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethoxymethyl)-3-(methoxymethoxy)-1-methyl-4-(trifluoromethyl)benzene?
The IUPAC name of 2-(dimethoxymethyl)-3-(methoxymethoxy)-1-methyl-4-(trifluoromethyl)benzene (CID 67119209) is 2-(dimethoxymethyl)-3-(methoxymethoxy)-1-methyl-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-(dimethoxymethyl)-3-(methoxymethoxy)-1-methyl-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-(dimethoxymethyl)-3-(methoxymethoxy)-1-methyl-4-(trifluoromethyl)benzene is COCOc1c(C(F)(F)F)ccc(C)c1C(OC)OC.
What is the InChIKey of 2-(dimethoxymethyl)-3-(methoxymethoxy)-1-methyl-4-(trifluoromethyl)benzene?
The InChIKey is NWHDLIGSJFSZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O4/c1-8-5-6-9(13(14,15)16)11(20-7-17-2)10(8)12(18-3)19-4/h5-6,12H,7H2,1-4H3.
What are the key properties of 2-(dimethoxymethyl)-3-(methoxymethoxy)-1-methyl-4-(trifluoromethyl)benzene?
2-(dimethoxymethyl)-3-(methoxymethoxy)-1-methyl-4-(trifluoromethyl)benzene has a molecular weight of 294.27 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethoxymethyl)-3-(methoxymethoxy)-1-methyl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 67119209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).