2-[3,5-bis(trifluoromethyl)phenyl]pyridine;2-(2,4-difluorophenyl)pyridine;pyridine-2-carboxylic acid

C30H19F8N3O2 — CID 159917707

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]pyridine;2-(2,4-difluorophenyl)pyridine;pyridine-2-carboxylic acid
SMILESFC(F)(F)c1cc(-c2ccccn2)cc(C(F)(F)F)c1.Fc1ccc(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1
InChIInChI=1S/C13H7F6N.C11H7F2N.C6H5NO2/c14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;8-6(9)5-3-1-2-4-7-5/h1-7H;1-7H;1-4H,(H,8,9)
InChIKeyNXZPMQHNVOYGIA-UHFFFAOYSA-N
MW605.49 g/mol
LogP8.59
Rot. Bonds3

About 2-[3,5-bis(trifluoromethyl)phenyl]pyridine;2-(2,4-difluorophenyl)pyridine;pyridine-2-carboxylic acid

2-[3,5-bis(trifluoromethyl)phenyl]pyridine;2-(2,4-difluorophenyl)pyridine;pyridine-2-carboxylic acid (PubChem CID 159917707) has the molecular formula C30H19F8N3O2 and a molecular weight of 605.49 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]pyridine;2-(2,4-difluorophenyl)pyridine;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]pyridine;2-(2,4-difluorophenyl)pyridine;pyridine-2-carboxylic acid
PubChem CID159917707
Molecular FormulaC30H19F8N3O2
Molecular Weight605.49 g/mol
Exact Mass605.13
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]pyridine;2-(2,4-difluorophenyl)pyridine;pyridine-2-carboxylic acid
SMILESFC(F)(F)c1cc(-c2ccccn2)cc(C(F)(F)F)c1.Fc1ccc(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1
InChIInChI=1S/C13H7F6N.C11H7F2N.C6H5NO2/c14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;8-6(9)5-3-1-2-4-7-5/h1-7H;1-7H;1-4H,(H,8,9)
InChIKeyNXZPMQHNVOYGIA-UHFFFAOYSA-N
XLogP8.59
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.49
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]pyridine;2-(2,4-difluorophenyl)pyridine;pyridine-2-carboxylic acid?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]pyridine;2-(2,4-difluorophenyl)pyridine;pyridine-2-carboxylic acid (CID 159917707) is 2-[3,5-bis(trifluoromethyl)phenyl]pyridine;2-(2,4-difluorophenyl)pyridine;pyridine-2-carboxylic acid.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]pyridine;2-(2,4-difluorophenyl)pyridine;pyridine-2-carboxylic acid?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]pyridine;2-(2,4-difluorophenyl)pyridine;pyridine-2-carboxylic acid is FC(F)(F)c1cc(-c2ccccn2)cc(C(F)(F)F)c1.Fc1ccc(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]pyridine;2-(2,4-difluorophenyl)pyridine;pyridine-2-carboxylic acid?
The InChIKey is NXZPMQHNVOYGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F6N.C11H7F2N.C6H5NO2/c14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;8-6(9)5-3-1-2-4-7-5/h1-7H;1-7H;1-4H,(H,8,9).
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]pyridine;2-(2,4-difluorophenyl)pyridine;pyridine-2-carboxylic acid?
2-[3,5-bis(trifluoromethyl)phenyl]pyridine;2-(2,4-difluorophenyl)pyridine;pyridine-2-carboxylic acid has a molecular weight of 605.49 g/mol, XLogP of 8.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]pyridine;2-(2,4-difluorophenyl)pyridine;pyridine-2-carboxylic acid is sourced from PubChem (CID 159917707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).