methyl 2,6-difluoro-4-(trideuteriomethoxy)benzoate

C9H8F2O3 — CID 150746407

IUPACmethyl 2,6-difluoro-4-(trideuteriomethoxy)benzoate
SMILES[2H]C([2H])([2H])Oc1cc(F)c(C(=O)OC)c(F)c1
InChIInChI=1S/C9H8F2O3/c1-13-5-3-6(10)8(7(11)4-5)9(12)14-2/h3-4H,1-2H3/i1D3
InChIKeyJUYBUWPEAIKESH-FIBGUPNXSA-N
MW205.17 g/mol
LogP1.76
Rot. Bonds3

About methyl 2,6-difluoro-4-(trideuteriomethoxy)benzoate

methyl 2,6-difluoro-4-(trideuteriomethoxy)benzoate (PubChem CID 150746407) has the molecular formula C9H8F2O3 and a molecular weight of 205.17 g/mol. Its IUPAC name is methyl 2,6-difluoro-4-(trideuteriomethoxy)benzoate.

Molecular Properties

Compound Namemethyl 2,6-difluoro-4-(trideuteriomethoxy)benzoate
PubChem CID150746407
Molecular FormulaC9H8F2O3
Molecular Weight205.17 g/mol
Exact Mass205.06
IUPAC Namemethyl 2,6-difluoro-4-(trideuteriomethoxy)benzoate
SMILES[2H]C([2H])([2H])Oc1cc(F)c(C(=O)OC)c(F)c1
InChIInChI=1S/C9H8F2O3/c1-13-5-3-6(10)8(7(11)4-5)9(12)14-2/h3-4H,1-2H3/i1D3
InChIKeyJUYBUWPEAIKESH-FIBGUPNXSA-N
XLogP1.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(2-aminoethoxy)-2,6-difluorobenzoate;hydrochloride
CID 69214837
methyl 4-(dimethylamino)-2,6-difluorobenzoate
CID 66909134
methyl 4-(1-aminoethyl)-2,6-difluorobenzoate
CID 167297301
methyl 2,3,6-trifluoro-4-hydroxybenzoate
CID 131118987
methyl 4-bromo-3,6-difluoro-2-methylbenzoate
CID 166077596
(2,6-difluoro-4-methoxyphenyl)-(3,4,5-trifluorophenyl)methanone
CID 63187510
methyl 2,3,4-trichloro-6-fluorobenzoate
CID 166638354
methyl 4-methoxy-2,6-bis(trifluoromethyl)benzoate
CID 15370697
methyl 2-bromo-4,6-difluorobenzoate
CID 97290200
methyl 2-fluoro-4,6-diiodobenzoate
CID 130766583
1-(2-fluoro-4-methoxy-6-methylphenyl)ethanone
CID 171014376
methyl 2-fluoro-4-methoxy-6-(1-methylpyridin-1-ium-2-yl)benzoate iodide
CID 22335425

Frequently Asked Questions

What is the IUPAC name of methyl 2,6-difluoro-4-(trideuteriomethoxy)benzoate?
The IUPAC name of methyl 2,6-difluoro-4-(trideuteriomethoxy)benzoate (CID 150746407) is methyl 2,6-difluoro-4-(trideuteriomethoxy)benzoate.
What is the SMILES notation for methyl 2,6-difluoro-4-(trideuteriomethoxy)benzoate?
The canonical SMILES for methyl 2,6-difluoro-4-(trideuteriomethoxy)benzoate is [2H]C([2H])([2H])Oc1cc(F)c(C(=O)OC)c(F)c1.
What is the InChIKey of methyl 2,6-difluoro-4-(trideuteriomethoxy)benzoate?
The InChIKey is JUYBUWPEAIKESH-FIBGUPNXSA-N. The full InChI is InChI=1S/C9H8F2O3/c1-13-5-3-6(10)8(7(11)4-5)9(12)14-2/h3-4H,1-2H3/i1D3.
What are the key properties of methyl 2,6-difluoro-4-(trideuteriomethoxy)benzoate?
methyl 2,6-difluoro-4-(trideuteriomethoxy)benzoate has a molecular weight of 205.17 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-difluoro-4-(trideuteriomethoxy)benzoate is sourced from PubChem (CID 150746407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).