3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenoxy]phthalic acid

C16H8F6O5 — CID 23354673

IUPAC3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenoxy]phthalic acid
SMILESO=C(O)c1ccc(Oc2ccccc2C(F)(F)F)c(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C16H8F6O5/c17-15(18,19)8-3-1-2-4-9(8)27-10-6-5-7(13(23)24)11(14(25)26)12(10)16(20,21)22/h1-6H,(H,23,24)(H,25,26)
InChIKeySRNQFERITZCVRC-UHFFFAOYSA-N
MW394.22 g/mol
LogP4.91
Rot. Bonds4

About 3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenoxy]phthalic acid

3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenoxy]phthalic acid (PubChem CID 23354673) has the molecular formula C16H8F6O5 and a molecular weight of 394.22 g/mol. Its IUPAC name is 3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenoxy]phthalic acid.

Molecular Properties

Compound Name3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenoxy]phthalic acid
PubChem CID23354673
Molecular FormulaC16H8F6O5
Molecular Weight394.22 g/mol
Exact Mass394.03
IUPAC Name3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenoxy]phthalic acid
SMILESO=C(O)c1ccc(Oc2ccccc2C(F)(F)F)c(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C16H8F6O5/c17-15(18,19)8-3-1-2-4-9(8)27-10-6-5-7(13(23)24)11(14(25)26)12(10)16(20,21)22/h1-6H,(H,23,24)(H,25,26)
InChIKeySRNQFERITZCVRC-UHFFFAOYSA-N
XLogP4.91
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.22
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-amino-2-[2-(trifluoromethyl)phenoxy]benzoic acid
CID 60986559
4-[2-[3,4-dicarboxy-2-(trifluoromethyl)phenoxy]-3-(fluoromethyl)phenoxy]-3-(trifluoromethyl)phthalic acid
CID 88584873
5-bromo-2-[2-(trifluoromethyl)phenoxy]benzoic acid
CID 114896080
3-(trifluoromethyl)-5-[2-(trifluoromethyl)phenoxy]phthalic acid
CID 175510558
2-bromo-6-[2-(trifluoromethyl)phenoxy]benzoic acid
CID 114888536
2-fluoro-4-[2-(trifluoromethyl)phenoxy]benzoic acid
CID 107677517
4-[4-[5-[4-[3,4-dicarboxy-2-(trifluoromethyl)phenoxy]phenyl]-1,1,2,2,3,3,4,4,5,5-decafluoropentyl]phenoxy]-3-(trifluoromethyl)phthalic acid
CID 19931483
2,2-difluoro-2-[2-(trifluoromethyl)phenoxy]acetic acid
CID 43651852
3-[[1,3-dioxo-4-(trifluoromethyl)-2-benzofuran-5-yl]oxy]-6-(trifluoromethyl)phthalic acid
CID 154019436
4-(2-chlorophenoxy)-2-(trifluoromethyl)benzoic acid
CID 62703071
2-chloro-4-[3-[(4-methylphenyl)carbamoylamino]-4-[2-(trifluoromethyl)phenoxy]phenyl]benzoic acid
CID 121332644
5-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]benzene-1,2,3,4-tetracarboxylic acid
CID 175474580

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenoxy]phthalic acid?
The IUPAC name of 3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenoxy]phthalic acid (CID 23354673) is 3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenoxy]phthalic acid.
What is the SMILES notation for 3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenoxy]phthalic acid?
The canonical SMILES for 3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenoxy]phthalic acid is O=C(O)c1ccc(Oc2ccccc2C(F)(F)F)c(C(F)(F)F)c1C(=O)O.
What is the InChIKey of 3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenoxy]phthalic acid?
The InChIKey is SRNQFERITZCVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F6O5/c17-15(18,19)8-3-1-2-4-9(8)27-10-6-5-7(13(23)24)11(14(25)26)12(10)16(20,21)22/h1-6H,(H,23,24)(H,25,26).
What are the key properties of 3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenoxy]phthalic acid?
3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenoxy]phthalic acid has a molecular weight of 394.22 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenoxy]phthalic acid is sourced from PubChem (CID 23354673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).