2,3-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid

C20H11F6NO2 — CID 134617538

IUPAC2,3-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2ccc(C(F)(F)F)cc2)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H11F6NO2/c21-19(22,23)13-5-1-11(2-6-13)16-15(18(28)29)9-10-27-17(16)12-3-7-14(8-4-12)20(24,25)26/h1-10H,(H,28,29)
InChIKeyPVCGEQAQIANDHI-UHFFFAOYSA-N
MW411.30 g/mol
LogP6.15
Rot. Bonds3

About 2,3-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid

2,3-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid (PubChem CID 134617538) has the molecular formula C20H11F6NO2 and a molecular weight of 411.30 g/mol. Its IUPAC name is 2,3-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2,3-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid
PubChem CID134617538
Molecular FormulaC20H11F6NO2
Molecular Weight411.30 g/mol
Exact Mass411.07
IUPAC Name2,3-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2ccc(C(F)(F)F)cc2)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H11F6NO2/c21-19(22,23)13-5-1-11(2-6-13)16-15(18(28)29)9-10-27-17(16)12-3-7-14(8-4-12)20(24,25)26/h1-10H,(H,28,29)
InChIKeyPVCGEQAQIANDHI-UHFFFAOYSA-N
XLogP6.15
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.30
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid?
The IUPAC name of 2,3-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid (CID 134617538) is 2,3-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2,3-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2,3-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2ccc(C(F)(F)F)cc2)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2,3-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid?
The InChIKey is PVCGEQAQIANDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F6NO2/c21-19(22,23)13-5-1-11(2-6-13)16-15(18(28)29)9-10-27-17(16)12-3-7-14(8-4-12)20(24,25)26/h1-10H,(H,28,29).
What are the key properties of 2,3-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid?
2,3-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid has a molecular weight of 411.30 g/mol, XLogP of 6.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 134617538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).