3-(trifluoromethyl)-5-[2-(trifluoromethyl)phenoxy]phthalic acid

C16H8F6O5 — CID 175510558

IUPAC3-(trifluoromethyl)-5-[2-(trifluoromethyl)phenoxy]phthalic acid
SMILESO=C(O)c1cc(Oc2ccccc2C(F)(F)F)cc(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C16H8F6O5/c17-15(18,19)9-3-1-2-4-11(9)27-7-5-8(13(23)24)12(14(25)26)10(6-7)16(20,21)22/h1-6H,(H,23,24)(H,25,26)
InChIKeyCTFMGSHHIYGZEA-UHFFFAOYSA-N
MW394.22 g/mol
LogP4.91
Rot. Bonds4

About 3-(trifluoromethyl)-5-[2-(trifluoromethyl)phenoxy]phthalic acid

3-(trifluoromethyl)-5-[2-(trifluoromethyl)phenoxy]phthalic acid (PubChem CID 175510558) has the molecular formula C16H8F6O5 and a molecular weight of 394.22 g/mol. Its IUPAC name is 3-(trifluoromethyl)-5-[2-(trifluoromethyl)phenoxy]phthalic acid.

Molecular Properties

Compound Name3-(trifluoromethyl)-5-[2-(trifluoromethyl)phenoxy]phthalic acid
PubChem CID175510558
Molecular FormulaC16H8F6O5
Molecular Weight394.22 g/mol
Exact Mass394.03
IUPAC Name3-(trifluoromethyl)-5-[2-(trifluoromethyl)phenoxy]phthalic acid
SMILESO=C(O)c1cc(Oc2ccccc2C(F)(F)F)cc(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C16H8F6O5/c17-15(18,19)9-3-1-2-4-11(9)27-7-5-8(13(23)24)12(14(25)26)10(6-7)16(20,21)22/h1-6H,(H,23,24)(H,25,26)
InChIKeyCTFMGSHHIYGZEA-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

2-fluoro-4-[2-(trifluoromethyl)phenoxy]benzoic acid
CID 107677517
3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenoxy]phthalic acid
CID 23354673
5-bromo-2-[2-(trifluoromethyl)phenoxy]benzoic acid
CID 114896080
4-(2-chlorophenoxy)-2-(trifluoromethyl)benzoic acid
CID 62703071
5-amino-2-[2-(trifluoromethyl)phenoxy]benzoic acid
CID 60986559
2-bromo-6-[2-(trifluoromethyl)phenoxy]benzoic acid
CID 114888536
2-amino-5-[2-(trifluoromethyl)phenoxy]benzamide
CID 61312851
4-[4-[4,5-dicarboxy-2-(trifluoromethyl)phenoxy]phenoxy]-5-(trifluoromethyl)phthalic acid
CID 19782932
1,3-dichloro-5-[2-(trifluoromethyl)phenoxy]benzene
CID 154508539
3-[2-(trifluoromethyl)phenoxy]benzamide
CID 133055658
2,2-difluoro-2-[2-(trifluoromethyl)phenoxy]acetic acid
CID 43651852
2-[(3,4-dichlorobenzoyl)-propan-2-ylamino]-5-[2-(trifluoromethyl)phenoxy]benzoic acid
CID 24738551

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-5-[2-(trifluoromethyl)phenoxy]phthalic acid?
The IUPAC name of 3-(trifluoromethyl)-5-[2-(trifluoromethyl)phenoxy]phthalic acid (CID 175510558) is 3-(trifluoromethyl)-5-[2-(trifluoromethyl)phenoxy]phthalic acid.
What is the SMILES notation for 3-(trifluoromethyl)-5-[2-(trifluoromethyl)phenoxy]phthalic acid?
The canonical SMILES for 3-(trifluoromethyl)-5-[2-(trifluoromethyl)phenoxy]phthalic acid is O=C(O)c1cc(Oc2ccccc2C(F)(F)F)cc(C(F)(F)F)c1C(=O)O.
What is the InChIKey of 3-(trifluoromethyl)-5-[2-(trifluoromethyl)phenoxy]phthalic acid?
The InChIKey is CTFMGSHHIYGZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F6O5/c17-15(18,19)9-3-1-2-4-11(9)27-7-5-8(13(23)24)12(14(25)26)10(6-7)16(20,21)22/h1-6H,(H,23,24)(H,25,26).
What are the key properties of 3-(trifluoromethyl)-5-[2-(trifluoromethyl)phenoxy]phthalic acid?
3-(trifluoromethyl)-5-[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)-5-[2-(trifluoromethyl)phenoxy]phthalic acid is sourced from PubChem (CID 175510558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).