methyl 4-[2-(aminomethyl)-4-pyridinyl]benzoate;2,2,2-trifluoroacetic acid

C16H15F3N2O4 — CID 70025544

IUPACmethyl 4-[2-(aminomethyl)-4-pyridinyl]benzoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1ccc(-c2ccnc(CN)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H14N2O2.C2HF3O2/c1-18-14(17)11-4-2-10(3-5-11)12-6-7-16-13(8-12)9-15;3-2(4,5)1(6)7/h2-8H,9,15H2,1H3;(H,6,7)
InChIKeyYZWUAMNTSOQXPB-UHFFFAOYSA-N
MW356.30 g/mol
LogP2.63
Rot. Bonds3

About methyl 4-[2-(aminomethyl)-4-pyridinyl]benzoate;2,2,2-trifluoroacetic acid

methyl 4-[2-(aminomethyl)-4-pyridinyl]benzoate;2,2,2-trifluoroacetic acid (PubChem CID 70025544) has the molecular formula C16H15F3N2O4 and a molecular weight of 356.30 g/mol. Its IUPAC name is methyl 4-[2-(aminomethyl)-4-pyridinyl]benzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 4-[2-(aminomethyl)-4-pyridinyl]benzoate;2,2,2-trifluoroacetic acid
PubChem CID70025544
Molecular FormulaC16H15F3N2O4
Molecular Weight356.30 g/mol
Exact Mass356.10
IUPAC Namemethyl 4-[2-(aminomethyl)-4-pyridinyl]benzoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)c1ccc(-c2ccnc(CN)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H14N2O2.C2HF3O2/c1-18-14(17)11-4-2-10(3-5-11)12-6-7-16-13(8-12)9-15;3-2(4,5)1(6)7/h2-8H,9,15H2,1H3;(H,6,7)
InChIKeyYZWUAMNTSOQXPB-UHFFFAOYSA-N
XLogP2.63
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(aminomethyl)-4-pyridinyl]benzoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 4-[2-(aminomethyl)-4-pyridinyl]benzoate;2,2,2-trifluoroacetic acid (CID 70025544) is methyl 4-[2-(aminomethyl)-4-pyridinyl]benzoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 4-[2-(aminomethyl)-4-pyridinyl]benzoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 4-[2-(aminomethyl)-4-pyridinyl]benzoate;2,2,2-trifluoroacetic acid is COC(=O)c1ccc(-c2ccnc(CN)c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 4-[2-(aminomethyl)-4-pyridinyl]benzoate;2,2,2-trifluoroacetic acid?
The InChIKey is YZWUAMNTSOQXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2.C2HF3O2/c1-18-14(17)11-4-2-10(3-5-11)12-6-7-16-13(8-12)9-15;3-2(4,5)1(6)7/h2-8H,9,15H2,1H3;(H,6,7).
What are the key properties of methyl 4-[2-(aminomethyl)-4-pyridinyl]benzoate;2,2,2-trifluoroacetic acid?
methyl 4-[2-(aminomethyl)-4-pyridinyl]benzoate;2,2,2-trifluoroacetic acid has a molecular weight of 356.30 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(aminomethyl)-4-pyridinyl]benzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70025544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).