2-[2,6-bis[2-(trifluoromethoxy)phenyl]-4-pyridinyl]acetic acid

C21H13F6NO4 — CID 134618210

IUPAC2-[2,6-bis[2-(trifluoromethoxy)phenyl]-4-pyridinyl]acetic acid
SMILESO=C(O)Cc1cc(-c2ccccc2OC(F)(F)F)nc(-c2ccccc2OC(F)(F)F)c1
InChIInChI=1S/C21H13F6NO4/c22-20(23,24)31-17-7-3-1-5-13(17)15-9-12(11-19(29)30)10-16(28-15)14-6-2-4-8-18(14)32-21(25,26)27/h1-10H,11H2,(H,29,30)
InChIKeyYNDXCDNEWVECGK-UHFFFAOYSA-N
MW457.33 g/mol
LogP5.84
Rot. Bonds6

About 2-[2,6-bis[2-(trifluoromethoxy)phenyl]-4-pyridinyl]acetic acid

2-[2,6-bis[2-(trifluoromethoxy)phenyl]-4-pyridinyl]acetic acid (PubChem CID 134618210) has the molecular formula C21H13F6NO4 and a molecular weight of 457.33 g/mol. Its IUPAC name is 2-[2,6-bis[2-(trifluoromethoxy)phenyl]-4-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[2,6-bis[2-(trifluoromethoxy)phenyl]-4-pyridinyl]acetic acid
PubChem CID134618210
Molecular FormulaC21H13F6NO4
Molecular Weight457.33 g/mol
Exact Mass457.07
IUPAC Name2-[2,6-bis[2-(trifluoromethoxy)phenyl]-4-pyridinyl]acetic acid
SMILESO=C(O)Cc1cc(-c2ccccc2OC(F)(F)F)nc(-c2ccccc2OC(F)(F)F)c1
InChIInChI=1S/C21H13F6NO4/c22-20(23,24)31-17-7-3-1-5-13(17)15-9-12(11-19(29)30)10-16(28-15)14-6-2-4-8-18(14)32-21(25,26)27/h1-10H,11H2,(H,29,30)
InChIKeyYNDXCDNEWVECGK-UHFFFAOYSA-N
XLogP5.84
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.33
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-2,6-bis[2-(trifluoromethoxy)phenyl]pyridine
CID 133088911
2-[5-fluoro-6-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]acetic acid
CID 133089281
2-[5-fluoro-2-[2-(trifluoromethoxy)phenyl]-3-pyridinyl]acetic acid
CID 133089297
2-[4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)phenyl]acetic acid
CID 118803810
2-[2-methoxy-5-[2-(trifluoromethoxy)phenyl]-4-pyridinyl]acetic acid
CID 134620790
[2-[2-(trifluoromethoxy)phenyl]-4-pyridinyl]methanol
CID 118802410
2-[2-(trifluoromethoxy)phenyl]pyridine-4-carboxylic acid
CID 50999403
2-[3-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-2-pyridinyl]acetic acid
CID 134621231
2-[2-[2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)phenyl]acetic acid
CID 118990950
[2,5-bis[2-(trifluoromethoxy)phenyl]-4-pyridinyl]methanol
CID 134617951
2,4-dimethyl-6-[2-(trifluoromethoxy)phenyl]pyridine
CID 119020699
[2-fluoro-6-[2-(trifluoromethoxy)phenyl]-3-pyridinyl]methanol
CID 133089327

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis[2-(trifluoromethoxy)phenyl]-4-pyridinyl]acetic acid?
The IUPAC name of 2-[2,6-bis[2-(trifluoromethoxy)phenyl]-4-pyridinyl]acetic acid (CID 134618210) is 2-[2,6-bis[2-(trifluoromethoxy)phenyl]-4-pyridinyl]acetic acid.
What is the SMILES notation for 2-[2,6-bis[2-(trifluoromethoxy)phenyl]-4-pyridinyl]acetic acid?
The canonical SMILES for 2-[2,6-bis[2-(trifluoromethoxy)phenyl]-4-pyridinyl]acetic acid is O=C(O)Cc1cc(-c2ccccc2OC(F)(F)F)nc(-c2ccccc2OC(F)(F)F)c1.
What is the InChIKey of 2-[2,6-bis[2-(trifluoromethoxy)phenyl]-4-pyridinyl]acetic acid?
The InChIKey is YNDXCDNEWVECGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F6NO4/c22-20(23,24)31-17-7-3-1-5-13(17)15-9-12(11-19(29)30)10-16(28-15)14-6-2-4-8-18(14)32-21(25,26)27/h1-10H,11H2,(H,29,30).
What are the key properties of 2-[2,6-bis[2-(trifluoromethoxy)phenyl]-4-pyridinyl]acetic acid?
2-[2,6-bis[2-(trifluoromethoxy)phenyl]-4-pyridinyl]acetic acid has a molecular weight of 457.33 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-bis[2-(trifluoromethoxy)phenyl]-4-pyridinyl]acetic acid is sourced from PubChem (CID 134618210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).