2-[[5-(trifluoromethyl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]amino]pyridine-3-carboxylic acid

C13H9F3N2O2 — CID 71312562

IUPAC2-[[5-(trifluoromethyl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]amino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1N[13c]1[13cH][13cH][13cH][13c](C(F)(F)F)[13cH]1
InChIInChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)/i1+1,3+1,4+1,7+1,8+1,9+1
InChIKeyJZFPYUNJRRFVQU-IKCRXMKJSA-N
MW288.18 g/mol
LogP3.54
Rot. Bonds3

About 2-[[5-(trifluoromethyl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]amino]pyridine-3-carboxylic acid

2-[[5-(trifluoromethyl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]amino]pyridine-3-carboxylic acid (PubChem CID 71312562) has the molecular formula C13H9F3N2O2 and a molecular weight of 288.18 g/mol. Its IUPAC name is 2-[[5-(trifluoromethyl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[5-(trifluoromethyl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]amino]pyridine-3-carboxylic acid
PubChem CID71312562
Molecular FormulaC13H9F3N2O2
Molecular Weight288.18 g/mol
Exact Mass288.08
IUPAC Name2-[[5-(trifluoromethyl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]amino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1N[13c]1[13cH][13cH][13cH][13c](C(F)(F)F)[13cH]1
InChIInChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)/i1+1,3+1,4+1,7+1,8+1,9+1
InChIKeyJZFPYUNJRRFVQU-IKCRXMKJSA-N
XLogP3.54
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.18
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(trifluoromethyl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[5-(trifluoromethyl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]amino]pyridine-3-carboxylic acid (CID 71312562) is 2-[[5-(trifluoromethyl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[5-(trifluoromethyl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[5-(trifluoromethyl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]amino]pyridine-3-carboxylic acid is O=C(O)c1cccnc1N[13c]1[13cH][13cH][13cH][13c](C(F)(F)F)[13cH]1.
What is the InChIKey of 2-[[5-(trifluoromethyl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]amino]pyridine-3-carboxylic acid?
The InChIKey is JZFPYUNJRRFVQU-IKCRXMKJSA-N. The full InChI is InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)/i1+1,3+1,4+1,7+1,8+1,9+1.
What are the key properties of 2-[[5-(trifluoromethyl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]amino]pyridine-3-carboxylic acid?
2-[[5-(trifluoromethyl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]amino]pyridine-3-carboxylic acid has a molecular weight of 288.18 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(trifluoromethyl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 71312562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).