2,6-bis(2,3,4,5,6-pentafluorophenyl)pyridine-3-carboxylic acid

C18H3F10NO2 — CID 133093784

IUPAC2,6-bis(2,3,4,5,6-pentafluorophenyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(-c2c(F)c(F)c(F)c(F)c2F)nc1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H3F10NO2/c19-7-5(8(20)12(24)15(27)11(7)23)4-2-1-3(18(30)31)17(29-4)6-9(21)13(25)16(28)14(26)10(6)22/h1-2H,(H,30,31)
InChIKeyDHJBRAAGMFVXFV-UHFFFAOYSA-N
MW455.21 g/mol
LogP5.50
Rot. Bonds3

About 2,6-bis(2,3,4,5,6-pentafluorophenyl)pyridine-3-carboxylic acid

2,6-bis(2,3,4,5,6-pentafluorophenyl)pyridine-3-carboxylic acid (PubChem CID 133093784) has the molecular formula C18H3F10NO2 and a molecular weight of 455.21 g/mol. Its IUPAC name is 2,6-bis(2,3,4,5,6-pentafluorophenyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2,6-bis(2,3,4,5,6-pentafluorophenyl)pyridine-3-carboxylic acid
PubChem CID133093784
Molecular FormulaC18H3F10NO2
Molecular Weight455.21 g/mol
Exact Mass455.00
IUPAC Name2,6-bis(2,3,4,5,6-pentafluorophenyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(-c2c(F)c(F)c(F)c(F)c2F)nc1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H3F10NO2/c19-7-5(8(20)12(24)15(27)11(7)23)4-2-1-3(18(30)31)17(29-4)6-9(21)13(25)16(28)14(26)10(6)22/h1-2H,(H,30,31)
InChIKeyDHJBRAAGMFVXFV-UHFFFAOYSA-N
XLogP5.50
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.21
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-6-(2,4,6-trichlorophenyl)pyridine-3-carboxylic acid
CID 133090291
2-(2,6-dichlorophenyl)-6-fluoropyridine-3-carboxylic acid
CID 118836187
6-(difluoromethoxy)-2-fluoropyridine-3-carboxylic acid
CID 121228473
2-(difluoromethyl)-6-fluoropyridine-3-carboxylic acid
CID 118815134
copper;bis(2-(2,3,4,5,6-pentafluorophenyl)benzoic acid);hydrochloride
CID 173026508
2-chloro-6-(4-fluorophenyl)pyridine-3-carboxylic acid
CID 46313848
4-(difluoromethoxy)-2,3-difluorobenzoic acid
CID 46311566
2-fluoro-6-iodopyridine-3-carboxylic acid
CID 130769199
2,3-bis(2,3,4,5,6-pentafluorophenyl)benzene-1,4-dicarboxamide
CID 89422005
5-fluoro-6-(2,3,4,5,6-pentafluorophenyl)pyridine-3-carboxylic acid
CID 133088713
3-(difluoromethoxy)-2,4-difluorobenzoic acid
CID 24721065
6-chloro-2-(3,5-dichlorophenyl)pyridine-3-carboxylic acid
CID 133088099

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(2,3,4,5,6-pentafluorophenyl)pyridine-3-carboxylic acid?
The IUPAC name of 2,6-bis(2,3,4,5,6-pentafluorophenyl)pyridine-3-carboxylic acid (CID 133093784) is 2,6-bis(2,3,4,5,6-pentafluorophenyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2,6-bis(2,3,4,5,6-pentafluorophenyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2,6-bis(2,3,4,5,6-pentafluorophenyl)pyridine-3-carboxylic acid is O=C(O)c1ccc(-c2c(F)c(F)c(F)c(F)c2F)nc1-c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2,6-bis(2,3,4,5,6-pentafluorophenyl)pyridine-3-carboxylic acid?
The InChIKey is DHJBRAAGMFVXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H3F10NO2/c19-7-5(8(20)12(24)15(27)11(7)23)4-2-1-3(18(30)31)17(29-4)6-9(21)13(25)16(28)14(26)10(6)22/h1-2H,(H,30,31).
What are the key properties of 2,6-bis(2,3,4,5,6-pentafluorophenyl)pyridine-3-carboxylic acid?
2,6-bis(2,3,4,5,6-pentafluorophenyl)pyridine-3-carboxylic acid has a molecular weight of 455.21 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(2,3,4,5,6-pentafluorophenyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 133093784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).