2-[2-(trifluoromethyl)anilino]pyridine-3-carboxylic acid;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid

C26H18F6N4O4 — CID 87811679

IUPAC2-[2-(trifluoromethyl)anilino]pyridine-3-carboxylic acid;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1.O=C(O)c1cccnc1Nc1ccccc1C(F)(F)F
InChIInChI=1S/2C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11;14-13(15,16)9-5-1-2-6-10(9)18-11-8(12(19)20)4-3-7-17-11/h2*1-7H,(H,17,18)(H,19,20)
InChIKeyRYMFMUJVALOMOK-UHFFFAOYSA-N
MW564.44 g/mol
LogP7.08
Rot. Bonds6

About 2-[2-(trifluoromethyl)anilino]pyridine-3-carboxylic acid;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid

2-[2-(trifluoromethyl)anilino]pyridine-3-carboxylic acid;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid (PubChem CID 87811679) has the molecular formula C26H18F6N4O4 and a molecular weight of 564.44 g/mol. Its IUPAC name is 2-[2-(trifluoromethyl)anilino]pyridine-3-carboxylic acid;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(trifluoromethyl)anilino]pyridine-3-carboxylic acid;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
PubChem CID87811679
Molecular FormulaC26H18F6N4O4
Molecular Weight564.44 g/mol
Exact Mass564.12
IUPAC Name2-[2-(trifluoromethyl)anilino]pyridine-3-carboxylic acid;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1.O=C(O)c1cccnc1Nc1ccccc1C(F)(F)F
InChIInChI=1S/2C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11;14-13(15,16)9-5-1-2-6-10(9)18-11-8(12(19)20)4-3-7-17-11/h2*1-7H,(H,17,18)(H,19,20)
InChIKeyRYMFMUJVALOMOK-UHFFFAOYSA-N
XLogP7.08
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.44
LogP ≤ 57.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethyl)anilino]pyridine-3-carboxylic acid;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[2-(trifluoromethyl)anilino]pyridine-3-carboxylic acid;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid (CID 87811679) is 2-[2-(trifluoromethyl)anilino]pyridine-3-carboxylic acid;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-(trifluoromethyl)anilino]pyridine-3-carboxylic acid;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-(trifluoromethyl)anilino]pyridine-3-carboxylic acid;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid is O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1.O=C(O)c1cccnc1Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[2-(trifluoromethyl)anilino]pyridine-3-carboxylic acid;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid?
The InChIKey is RYMFMUJVALOMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11;14-13(15,16)9-5-1-2-6-10(9)18-11-8(12(19)20)4-3-7-17-11/h2*1-7H,(H,17,18)(H,19,20).
What are the key properties of 2-[2-(trifluoromethyl)anilino]pyridine-3-carboxylic acid;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid?
2-[2-(trifluoromethyl)anilino]pyridine-3-carboxylic acid;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid has a molecular weight of 564.44 g/mol, XLogP of 7.08, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethyl)anilino]pyridine-3-carboxylic acid;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid is sourced from PubChem (CID 87811679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).