4-(aminomethyl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C9H9F3N2O4 — CID 68860386

IUPAC4-(aminomethyl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNCc1ccncc1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C7H8N2O2.C2HF3O2/c8-3-5-1-2-9-4-6(5)7(10)11;3-2(4,5)1(6)7/h1-2,4H,3,8H2,(H,10,11);(H,6,7)
InChIKeyDNSRKWUNNIFECY-UHFFFAOYSA-N
MW266.17 g/mol
LogP0.87
Rot. Bonds2

About 4-(aminomethyl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

4-(aminomethyl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 68860386) has the molecular formula C9H9F3N2O4 and a molecular weight of 266.17 g/mol. Its IUPAC name is 4-(aminomethyl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(aminomethyl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID68860386
Molecular FormulaC9H9F3N2O4
Molecular Weight266.17 g/mol
Exact Mass266.05
IUPAC Name4-(aminomethyl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESNCc1ccncc1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C7H8N2O2.C2HF3O2/c8-3-5-1-2-9-4-6(5)7(10)11;3-2(4,5)1(6)7/h1-2,4H,3,8H2,(H,10,11);(H,6,7)
InChIKeyDNSRKWUNNIFECY-UHFFFAOYSA-N
XLogP0.87
TPSA113.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.17
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(aminomethyl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 68860386) is 4-(aminomethyl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(aminomethyl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(aminomethyl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is NCc1ccncc1C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(aminomethyl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is DNSRKWUNNIFECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2.C2HF3O2/c8-3-5-1-2-9-4-6(5)7(10)11;3-2(4,5)1(6)7/h1-2,4H,3,8H2,(H,10,11);(H,6,7).
What are the key properties of 4-(aminomethyl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
4-(aminomethyl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 266.17 g/mol, XLogP of 0.87, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68860386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).