5-fluoro-2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzoic acid

C16H9F7O5 — CID 154643769

IUPAC5-fluoro-2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzoic acid
SMILES[2H]C([2H])([2H])Oc1cc(OC(F)(F)F)ccc1Oc1cc(C(F)(F)F)c(F)cc1C(=O)O
InChIInChI=1S/C16H9F7O5/c1-26-13-4-7(28-16(21,22)23)2-3-11(13)27-12-6-9(15(18,19)20)10(17)5-8(12)14(24)25/h2-6H,1H3,(H,24,25)/i1D3
InChIKeyMAUBMQRRRUXDFW-FIBGUPNXSA-N
MW417.25 g/mol
LogP5.24
Rot. Bonds6

About 5-fluoro-2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzoic acid

5-fluoro-2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzoic acid (PubChem CID 154643769) has the molecular formula C16H9F7O5 and a molecular weight of 417.25 g/mol. Its IUPAC name is 5-fluoro-2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzoic acid
PubChem CID154643769
Molecular FormulaC16H9F7O5
Molecular Weight417.25 g/mol
Exact Mass417.05
IUPAC Name5-fluoro-2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzoic acid
SMILES[2H]C([2H])([2H])Oc1cc(OC(F)(F)F)ccc1Oc1cc(C(F)(F)F)c(F)cc1C(=O)O
InChIInChI=1S/C16H9F7O5/c1-26-13-4-7(28-16(21,22)23)2-3-11(13)27-12-6-9(15(18,19)20)10(17)5-8(12)14(24)25/h2-6H,1H3,(H,24,25)/i1D3
InChIKeyMAUBMQRRRUXDFW-FIBGUPNXSA-N
XLogP5.24
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.25
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxylic acid
CID 154645359
5-chloro-N-(2-methylsulfanyl-4-pyridinyl)-2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzamide
CID 170784642
2,4-difluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]benzoic acid
CID 154645121
2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)benzaldehyde
CID 154643775
4-(difluoromethoxy)-2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]benzoic acid
CID 137406794
methyl 5-[[2-fluoro-6-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]-6-methylpyridine-2-carboxylate
CID 137406473
4-[[2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-4-(trifluoromethoxy)benzoyl]amino]pyridine-2-carboxamide
CID 137406803
methyl 6-chloro-3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxylate
CID 154645340
4-[2-methoxy-4-(trifluoromethoxy)phenoxy]-6-(2-methylcyclopropyl)pyridine-3-carboxylic acid
CID 137406464
5-[[2-fluoro-6-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-4-(trifluoromethoxy)benzoyl]amino]pyridine-2-carboxamide
CID 137406441
5-fluoro-4-methoxy-2-(trifluoromethyl)benzoic acid
CID 131330568
N-(4-carbamoyl-3-fluorophenyl)-2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzamide
CID 137406615

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 5-fluoro-2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzoic acid (CID 154643769) is 5-fluoro-2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 5-fluoro-2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 5-fluoro-2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzoic acid is [2H]C([2H])([2H])Oc1cc(OC(F)(F)F)ccc1Oc1cc(C(F)(F)F)c(F)cc1C(=O)O.
What is the InChIKey of 5-fluoro-2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzoic acid?
The InChIKey is MAUBMQRRRUXDFW-FIBGUPNXSA-N. The full InChI is InChI=1S/C16H9F7O5/c1-26-13-4-7(28-16(21,22)23)2-3-11(13)27-12-6-9(15(18,19)20)10(17)5-8(12)14(24)25/h2-6H,1H3,(H,24,25)/i1D3.
What are the key properties of 5-fluoro-2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzoic acid?
5-fluoro-2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzoic acid has a molecular weight of 417.25 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 154643769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).