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

C15H6F8O5 — CID 137406797

IUPAC2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid
SMILESO=C(O)c1c(Oc2ccc(OC(F)(F)F)c(F)c2)ccc(OC(F)(F)F)c1F
InChIInChI=1S/C15H6F8O5/c16-7-5-6(1-2-8(7)27-14(18,19)20)26-9-3-4-10(28-15(21,22)23)12(17)11(9)13(24)25/h1-5H,(H,24,25)
InChIKeyZMNBSNGTIAXKRI-UHFFFAOYSA-N
MW418.19 g/mol
LogP5.25
Rot. Bonds5

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

2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid (PubChem CID 137406797) has the molecular formula C15H6F8O5 and a molecular weight of 418.19 g/mol. Its IUPAC name is 2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid
PubChem CID137406797
Molecular FormulaC15H6F8O5
Molecular Weight418.19 g/mol
Exact Mass418.01
IUPAC Name2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid
SMILESO=C(O)c1c(Oc2ccc(OC(F)(F)F)c(F)c2)ccc(OC(F)(F)F)c1F
InChIInChI=1S/C15H6F8O5/c16-7-5-6(1-2-8(7)27-14(18,19)20)26-9-3-4-10(28-15(21,22)23)12(17)11(9)13(24)25/h1-5H,(H,24,25)
InChIKeyZMNBSNGTIAXKRI-UHFFFAOYSA-N
XLogP5.25
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.19
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)-2-(trihydroxymethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid
CID 142516877
6-chloro-2-fluoro-3-(trifluoromethoxy)benzoic acid
CID 10171499
2-fluoro-6-[3-fluoro-2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid
CID 137406800
2-(3,4-difluorophenoxy)-6-fluorobenzoic acid
CID 79510931
2-amino-6-fluoro-3-(trifluoromethoxy)benzoic acid
CID 119018842
2,4-difluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]benzoic acid
CID 154645121
2-[3-fluoro-4-(trifluoromethoxy)phenoxy]ethyl carbamate
CID 174991977
3-bromo-2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-N-(2-oxidopyridazin-2-ium-4-yl)benzamide
CID 167320448
3-(difluoromethyl)-2-fluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]benzoic acid
CID 170201859
4-(difluoromethoxy)-2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]benzoic acid
CID 137406794
4-[[2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzoyl]amino]-5-methylpyridine-2-carboxamide
CID 137406338
2-fluoro-1-(trifluoromethoxy)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 118845597

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid?
The IUPAC name of 2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid (CID 137406797) is 2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid is O=C(O)c1c(Oc2ccc(OC(F)(F)F)c(F)c2)ccc(OC(F)(F)F)c1F.
What is the InChIKey of 2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid?
The InChIKey is ZMNBSNGTIAXKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6F8O5/c16-7-5-6(1-2-8(7)27-14(18,19)20)26-9-3-4-10(28-15(21,22)23)12(17)11(9)13(24)25/h1-5H,(H,24,25).
What are the key properties of 2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid?
2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid has a molecular weight of 418.19 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 137406797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).