2-[3,6-bis[3-(trifluoromethyl)phenyl]-2-pyridinyl]acetic acid

C21H13F6NO2 — CID 134623875

IUPAC2-[3,6-bis[3-(trifluoromethyl)phenyl]-2-pyridinyl]acetic acid
SMILESO=C(O)Cc1nc(-c2cccc(C(F)(F)F)c2)ccc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H13F6NO2/c22-20(23,24)14-5-1-3-12(9-14)16-7-8-17(28-18(16)11-19(29)30)13-4-2-6-15(10-13)21(25,26)27/h1-10H,11H2,(H,29,30)
InChIKeyYNULACXGPAZNSS-UHFFFAOYSA-N
MW425.33 g/mol
LogP6.08
Rot. Bonds4

About 2-[3,6-bis[3-(trifluoromethyl)phenyl]-2-pyridinyl]acetic acid

2-[3,6-bis[3-(trifluoromethyl)phenyl]-2-pyridinyl]acetic acid (PubChem CID 134623875) has the molecular formula C21H13F6NO2 and a molecular weight of 425.33 g/mol. Its IUPAC name is 2-[3,6-bis[3-(trifluoromethyl)phenyl]-2-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[3,6-bis[3-(trifluoromethyl)phenyl]-2-pyridinyl]acetic acid
PubChem CID134623875
Molecular FormulaC21H13F6NO2
Molecular Weight425.33 g/mol
Exact Mass425.09
IUPAC Name2-[3,6-bis[3-(trifluoromethyl)phenyl]-2-pyridinyl]acetic acid
SMILESO=C(O)Cc1nc(-c2cccc(C(F)(F)F)c2)ccc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H13F6NO2/c22-20(23,24)14-5-1-3-12(9-14)16-7-8-17(28-18(16)11-19(29)30)13-4-2-6-15(10-13)21(25,26)27/h1-10H,11H2,(H,29,30)
InChIKeyYNULACXGPAZNSS-UHFFFAOYSA-N
XLogP6.08
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.33
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3,6-bis[4-(trifluoromethyl)phenyl]-2-pyridinyl]acetic acid
CID 134623890
2-[3,5-difluoro-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]acetic acid
CID 133089566
2-[3-amino-2-[3-(trifluoromethyl)phenyl]-4-pyridinyl]acetic acid
CID 134623990
2-[1-methyl-4-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]acetic acid
CID 105423982
[3-fluoro-6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methanol
CID 133089809
2-[4-hydroxy-3-[3-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 171369386
2-[3,6-bis(4-fluorophenyl)-2-pyridinyl]acetic acid
CID 131869699
2-[2-fluoro-4-[3-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 134626810
2-[2-amino-3-[3-(trifluoromethyl)phenyl]-4-pyridinyl]acetic acid
CID 119001070
2-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]acetic acid
CID 3492218
8-(chloromethyl)-2-[3-(trifluoromethyl)phenyl]quinoline
CID 58154748
[3-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methanol
CID 134621668

Frequently Asked Questions

What is the IUPAC name of 2-[3,6-bis[3-(trifluoromethyl)phenyl]-2-pyridinyl]acetic acid?
The IUPAC name of 2-[3,6-bis[3-(trifluoromethyl)phenyl]-2-pyridinyl]acetic acid (CID 134623875) is 2-[3,6-bis[3-(trifluoromethyl)phenyl]-2-pyridinyl]acetic acid.
What is the SMILES notation for 2-[3,6-bis[3-(trifluoromethyl)phenyl]-2-pyridinyl]acetic acid?
The canonical SMILES for 2-[3,6-bis[3-(trifluoromethyl)phenyl]-2-pyridinyl]acetic acid is O=C(O)Cc1nc(-c2cccc(C(F)(F)F)c2)ccc1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[3,6-bis[3-(trifluoromethyl)phenyl]-2-pyridinyl]acetic acid?
The InChIKey is YNULACXGPAZNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F6NO2/c22-20(23,24)14-5-1-3-12(9-14)16-7-8-17(28-18(16)11-19(29)30)13-4-2-6-15(10-13)21(25,26)27/h1-10H,11H2,(H,29,30).
What are the key properties of 2-[3,6-bis[3-(trifluoromethyl)phenyl]-2-pyridinyl]acetic acid?
2-[3,6-bis[3-(trifluoromethyl)phenyl]-2-pyridinyl]acetic acid has a molecular weight of 425.33 g/mol, XLogP of 6.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,6-bis[3-(trifluoromethyl)phenyl]-2-pyridinyl]acetic acid is sourced from PubChem (CID 134623875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).