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

C16H8F8O9 — CID 142516877

IUPAC2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)-2-(trihydroxymethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid
SMILESO=C(O)c1c(Oc2ccc(OC(F)(F)F)c(F)c2OC(O)(O)O)ccc(OC(F)(F)F)c1F
InChIInChI=1S/C16H8F8O9/c17-10-6(31-14(19,20)21)2-1-5(9(10)13(25)26)30-8-4-3-7(32-15(22,23)24)11(18)12(8)33-16(27,28)29/h1-4,27-29H,(H,25,26)
InChIKeyNWBJBKMNDWIKGD-UHFFFAOYSA-N
MW496.22 g/mol
LogP3.22
Rot. Bonds7

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

2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)-2-(trihydroxymethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid (PubChem CID 142516877) has the molecular formula C16H8F8O9 and a molecular weight of 496.22 g/mol. Its IUPAC name is 2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)-2-(trihydroxymethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)-2-(trihydroxymethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid
PubChem CID142516877
Molecular FormulaC16H8F8O9
Molecular Weight496.22 g/mol
Exact Mass496.00
IUPAC Name2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)-2-(trihydroxymethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid
SMILESO=C(O)c1c(Oc2ccc(OC(F)(F)F)c(F)c2OC(O)(O)O)ccc(OC(F)(F)F)c1F
InChIInChI=1S/C16H8F8O9/c17-10-6(31-14(19,20)21)2-1-5(9(10)13(25)26)30-8-4-3-7(32-15(22,23)24)11(18)12(8)33-16(27,28)29/h1-4,27-29H,(H,25,26)
InChIKeyNWBJBKMNDWIKGD-UHFFFAOYSA-N
XLogP3.22
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.22
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-6-[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid
CID 137406800
3-(difluoromethyl)-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzoic acid
CID 170201859
2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid
CID 137406797
6-chloro-2-fluoro-3-(trifluoromethoxy)benzoic acid
CID 10171499
methyl 4-[[2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)-2-(trihydroxymethoxy)phenoxy]-3-(trifluoromethoxy)benzoyl]amino]pyridine-2-carboxylate
CID 137418656
4-[[6-[3-fluoro-4-(trifluoromethoxy)-2-(trihydroxymethoxy)phenoxy]-2-methoxy-3-(trifluoromethyl)benzoyl]amino]-N,5-dimethylpyridine-2-carboxamide
CID 142516859
2-amino-6-fluoro-3-(trifluoromethoxy)benzoic acid
CID 119018842
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
N-(2-bromo-5-methyl-4-pyridinyl)-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzamide
CID 170201834
6-(4-bromo-2-fluorophenoxy)-2-fluoro-3-methoxybenzoic acid
CID 67383477
2-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 130092242
2-amino-6-(trifluoromethoxy)benzoic acid
CID 11096155

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)-2-(trihydroxymethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid?
The IUPAC name of 2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)-2-(trihydroxymethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid (CID 142516877) is 2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)-2-(trihydroxymethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)-2-(trihydroxymethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)-2-(trihydroxymethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid is O=C(O)c1c(Oc2ccc(OC(F)(F)F)c(F)c2OC(O)(O)O)ccc(OC(F)(F)F)c1F.
What is the InChIKey of 2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)-2-(trihydroxymethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid?
The InChIKey is NWBJBKMNDWIKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F8O9/c17-10-6(31-14(19,20)21)2-1-5(9(10)13(25)26)30-8-4-3-7(32-15(22,23)24)11(18)12(8)33-16(27,28)29/h1-4,27-29H,(H,25,26).
What are the key properties of 2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)-2-(trihydroxymethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid?
2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)-2-(trihydroxymethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid has a molecular weight of 496.22 g/mol, XLogP of 3.22, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)-2-(trihydroxymethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 142516877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).