2-fluoro-6-[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid

C16H8F8O6 — CID 137406800

IUPAC2-fluoro-6-[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid
SMILES[2H]C([2H])([2H])Oc1c(Oc2ccc(OC(F)(F)F)c(F)c2C(=O)O)ccc(OC(F)(F)F)c1F
InChIInChI=1S/C16H8F8O6/c1-27-13-9(5-4-8(12(13)18)30-16(22,23)24)28-6-2-3-7(29-15(19,20)21)11(17)10(6)14(25)26/h2-5H,1H3,(H,25,26)/i1D3
InChIKeyYBYZSRVEELWGQN-FIBGUPNXSA-N
MW451.24 g/mol
LogP5.26
Rot. Bonds7

About 2-fluoro-6-[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid

2-fluoro-6-[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid (PubChem CID 137406800) has the molecular formula C16H8F8O6 and a molecular weight of 451.24 g/mol. Its IUPAC name is 2-fluoro-6-[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name2-fluoro-6-[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid
PubChem CID137406800
Molecular FormulaC16H8F8O6
Molecular Weight451.24 g/mol
Exact Mass451.04
IUPAC Name2-fluoro-6-[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid
SMILES[2H]C([2H])([2H])Oc1c(Oc2ccc(OC(F)(F)F)c(F)c2C(=O)O)ccc(OC(F)(F)F)c1F
InChIInChI=1S/C16H8F8O6/c1-27-13-9(5-4-8(12(13)18)30-16(22,23)24)28-6-2-3-7(29-15(19,20)21)11(17)10(6)14(25)26/h2-5H,1H3,(H,25,26)/i1D3
InChIKeyYBYZSRVEELWGQN-FIBGUPNXSA-N
XLogP5.26
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.24
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)-2-(trihydroxymethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid
CID 142516877
3-(difluoromethyl)-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzoic acid
CID 170201859
4-chloro-2-fluoro-6-[[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]methyl]benzoic acid
CID 175011957
2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid
CID 137406797
N-(2-acetyl-5-methyl-4-pyridinyl)-2-fluoro-6-[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-3-methylbenzamide
CID 159075559
6-chloro-2-fluoro-3-(trifluoromethoxy)benzoic acid
CID 10171499
4-[[6-[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-2-methoxy-3-(trifluoromethyl)benzoyl]amino]-5-methylpyridine-2-carboxamide
CID 137406748
N-(2-bromo-5-methyl-4-pyridinyl)-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzamide
CID 170201834
2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoic acid;methane;methyl 5-aminopyridine-2-carboxylate;methyl 5-[[2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate
CID 165015239
3-cyclopropyloxy-6-(3,4-difluoro-2-methoxyphenoxy)-2-fluorobenzoic acid
CID 154645221
4-[[2-fluoro-6-[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxamide;methyl 4-[[2-fluoro-6-[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzoyl]amino]pyridine-2-carboxylate
CID 157110292
2,2-difluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-4-methyl-1,3-benzodioxole-5-carbonyl chloride
CID 154644895

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid?
The IUPAC name of 2-fluoro-6-[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid (CID 137406800) is 2-fluoro-6-[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 2-fluoro-6-[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 2-fluoro-6-[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid is [2H]C([2H])([2H])Oc1c(Oc2ccc(OC(F)(F)F)c(F)c2C(=O)O)ccc(OC(F)(F)F)c1F.
What is the InChIKey of 2-fluoro-6-[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid?
The InChIKey is YBYZSRVEELWGQN-FIBGUPNXSA-N. The full InChI is InChI=1S/C16H8F8O6/c1-27-13-9(5-4-8(12(13)18)30-16(22,23)24)28-6-2-3-7(29-15(19,20)21)11(17)10(6)14(25)26/h2-5H,1H3,(H,25,26)/i1D3.
What are the key properties of 2-fluoro-6-[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid?
2-fluoro-6-[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid has a molecular weight of 451.24 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 137406800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).