2-[3,6-bis[4-(trifluoromethyl)phenyl]-2-pyridinyl]acetic acid

C21H13F6NO2 — CID 134623890

IUPAC2-[3,6-bis[4-(trifluoromethyl)phenyl]-2-pyridinyl]acetic acid
SMILESO=C(O)Cc1nc(-c2ccc(C(F)(F)F)cc2)ccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H13F6NO2/c22-20(23,24)14-5-1-12(2-6-14)16-9-10-17(28-18(16)11-19(29)30)13-3-7-15(8-4-13)21(25,26)27/h1-10H,11H2,(H,29,30)
InChIKeyIECJNFCPFRIXNL-UHFFFAOYSA-N
MW425.33 g/mol
LogP6.08
Rot. Bonds4

About 2-[3,6-bis[4-(trifluoromethyl)phenyl]-2-pyridinyl]acetic acid

2-[3,6-bis[4-(trifluoromethyl)phenyl]-2-pyridinyl]acetic acid (PubChem CID 134623890) has the molecular formula C21H13F6NO2 and a molecular weight of 425.33 g/mol. Its IUPAC name is 2-[3,6-bis[4-(trifluoromethyl)phenyl]-2-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[3,6-bis[4-(trifluoromethyl)phenyl]-2-pyridinyl]acetic acid
PubChem CID134623890
Molecular FormulaC21H13F6NO2
Molecular Weight425.33 g/mol
Exact Mass425.09
IUPAC Name2-[3,6-bis[4-(trifluoromethyl)phenyl]-2-pyridinyl]acetic acid
SMILESO=C(O)Cc1nc(-c2ccc(C(F)(F)F)cc2)ccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H13F6NO2/c22-20(23,24)14-5-1-12(2-6-14)16-9-10-17(28-18(16)11-19(29)30)13-3-7-15(8-4-13)21(25,26)27/h1-10H,11H2,(H,29,30)
InChIKeyIECJNFCPFRIXNL-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-fluorophenyl)-2-pyridinyl]acetic acid
CID 131869699
2-[3,6-bis[3-(trifluoromethyl)phenyl]-2-pyridinyl]acetic acid
CID 134623875
2-[4-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]acetic acid
CID 105423919
2-[6-fluoro-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]acetic acid
CID 133089720
2-[5-chloro-3-[4-(trifluoromethyl)phenyl]-2-pyridinyl]acetic acid
CID 134629724
2-[5-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 11630778
2-[2-fluoro-5-[4-(trifluoromethyl)phenyl]-4-pyridinyl]acetic acid
CID 133089726
2-[6-chloro-3-(4-fluorophenyl)-2-pyridinyl]acetic acid
CID 131869785
6-fluoro-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid
CID 133089695
2-[4-hydroxy-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 171369391
2-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]acetic acid
CID 134631328
(1S)-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethane-1,2-diol
CID 142577533

Frequently Asked Questions

What is the IUPAC name of 2-[3,6-bis[4-(trifluoromethyl)phenyl]-2-pyridinyl]acetic acid?
The IUPAC name of 2-[3,6-bis[4-(trifluoromethyl)phenyl]-2-pyridinyl]acetic acid (CID 134623890) is 2-[3,6-bis[4-(trifluoromethyl)phenyl]-2-pyridinyl]acetic acid.
What is the SMILES notation for 2-[3,6-bis[4-(trifluoromethyl)phenyl]-2-pyridinyl]acetic acid?
The canonical SMILES for 2-[3,6-bis[4-(trifluoromethyl)phenyl]-2-pyridinyl]acetic acid is O=C(O)Cc1nc(-c2ccc(C(F)(F)F)cc2)ccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[3,6-bis[4-(trifluoromethyl)phenyl]-2-pyridinyl]acetic acid?
The InChIKey is IECJNFCPFRIXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F6NO2/c22-20(23,24)14-5-1-12(2-6-14)16-9-10-17(28-18(16)11-19(29)30)13-3-7-15(8-4-13)21(25,26)27/h1-10H,11H2,(H,29,30).
What are the key properties of 2-[3,6-bis[4-(trifluoromethyl)phenyl]-2-pyridinyl]acetic acid?
2-[3,6-bis[4-(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[4-(trifluoromethyl)phenyl]-2-pyridinyl]acetic acid is sourced from PubChem (CID 134623890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).