2,4-difluoro-3,5-bis(trideuteriomethoxy)benzoic acid

C9H8F2O4 — CID 169438379

IUPAC2,4-difluoro-3,5-bis(trideuteriomethoxy)benzoic acid
SMILES[2H]C([2H])([2H])Oc1cc(C(=O)O)c(F)c(OC([2H])([2H])[2H])c1F
InChIInChI=1S/C9H8F2O4/c1-14-5-3-4(9(12)13)6(10)8(15-2)7(5)11/h3H,1-2H3,(H,12,13)/i1D3,2D3
InChIKeyLLRUPRYHYIFLJS-WFGJKAKNSA-N
MW224.19 g/mol
LogP1.68
Rot. Bonds5

About 2,4-difluoro-3,5-bis(trideuteriomethoxy)benzoic acid

2,4-difluoro-3,5-bis(trideuteriomethoxy)benzoic acid (PubChem CID 169438379) has the molecular formula C9H8F2O4 and a molecular weight of 224.19 g/mol. Its IUPAC name is 2,4-difluoro-3,5-bis(trideuteriomethoxy)benzoic acid.

Molecular Properties

Compound Name2,4-difluoro-3,5-bis(trideuteriomethoxy)benzoic acid
PubChem CID169438379
Molecular FormulaC9H8F2O4
Molecular Weight224.19 g/mol
Exact Mass224.08
IUPAC Name2,4-difluoro-3,5-bis(trideuteriomethoxy)benzoic acid
SMILES[2H]C([2H])([2H])Oc1cc(C(=O)O)c(F)c(OC([2H])([2H])[2H])c1F
InChIInChI=1S/C9H8F2O4/c1-14-5-3-4(9(12)13)6(10)8(15-2)7(5)11/h3H,1-2H3,(H,12,13)/i1D3,2D3
InChIKeyLLRUPRYHYIFLJS-WFGJKAKNSA-N
XLogP1.68
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.19
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-4,5-bis(trideuteriomethoxy)benzoic acid
CID 59662843
5-amino-2-fluoro-3,4-dimethoxybenzoic acid
CID 84680796
4-amino-3-chloro-2-fluoro-5-methoxybenzoic acid
CID 155684201
2,4-difluoro-5-methoxybenzoic acid
CID 117280967
2-fluoro-6-[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid
CID 137406800
2-fluoro-5-methyl-3-propan-2-yloxybenzoic acid
CID 164893503
3-ethoxy-2,4,5-trifluorobenzoic acid
CID 10632694
3,4,5,7,8-pentafluoronaphthalene-2-carboxylic acid
CID 100982612
3-(2,4-difluoro-3,5-dimethoxyphenyl)-2-methylpropanoic acid
CID 117404338
3-fluoro-5-(fluoromethyl)-2-methoxybenzoic acid
CID 84670427
3-amino-2-fluoro-5-hydroxy-4-methoxybenzoic acid
CID 84669828
3-acetyl-2-fluoro-5-methylbenzoic acid
CID 164892614

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-3,5-bis(trideuteriomethoxy)benzoic acid?
The IUPAC name of 2,4-difluoro-3,5-bis(trideuteriomethoxy)benzoic acid (CID 169438379) is 2,4-difluoro-3,5-bis(trideuteriomethoxy)benzoic acid.
What is the SMILES notation for 2,4-difluoro-3,5-bis(trideuteriomethoxy)benzoic acid?
The canonical SMILES for 2,4-difluoro-3,5-bis(trideuteriomethoxy)benzoic acid is [2H]C([2H])([2H])Oc1cc(C(=O)O)c(F)c(OC([2H])([2H])[2H])c1F.
What is the InChIKey of 2,4-difluoro-3,5-bis(trideuteriomethoxy)benzoic acid?
The InChIKey is LLRUPRYHYIFLJS-WFGJKAKNSA-N. The full InChI is InChI=1S/C9H8F2O4/c1-14-5-3-4(9(12)13)6(10)8(15-2)7(5)11/h3H,1-2H3,(H,12,13)/i1D3,2D3.
What are the key properties of 2,4-difluoro-3,5-bis(trideuteriomethoxy)benzoic acid?
2,4-difluoro-3,5-bis(trideuteriomethoxy)benzoic acid has a molecular weight of 224.19 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-3,5-bis(trideuteriomethoxy)benzoic acid is sourced from PubChem (CID 169438379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).