methyl 6-(aminomethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride

C14H13ClF3N3O2 — CID 118008295

IUPACmethyl 6-(aminomethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride
SMILESCOC(=O)c1cnc(CN)cc1-c1ccc(C(F)(F)F)nc1.Cl
InChIInChI=1S/C14H12F3N3O2.ClH/c1-22-13(21)11-7-19-9(5-18)4-10(11)8-2-3-12(20-6-8)14(15,16)17;/h2-4,6-7H,5,18H2,1H3;1H
InChIKeyBYSQWOCCTQDOHX-UHFFFAOYSA-N
MW347.72 g/mol
LogP2.83
Rot. Bonds3

About methyl 6-(aminomethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride

methyl 6-(aminomethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride (PubChem CID 118008295) has the molecular formula C14H13ClF3N3O2 and a molecular weight of 347.72 g/mol. Its IUPAC name is methyl 6-(aminomethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 6-(aminomethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride
PubChem CID118008295
Molecular FormulaC14H13ClF3N3O2
Molecular Weight347.72 g/mol
Exact Mass347.06
IUPAC Namemethyl 6-(aminomethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride
SMILESCOC(=O)c1cnc(CN)cc1-c1ccc(C(F)(F)F)nc1.Cl
InChIInChI=1S/C14H12F3N3O2.ClH/c1-22-13(21)11-7-19-9(5-18)4-10(11)8-2-3-12(20-6-8)14(15,16)17;/h2-4,6-7H,5,18H2,1H3;1H
InChIKeyBYSQWOCCTQDOHX-UHFFFAOYSA-N
XLogP2.83
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.72
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(aminomethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride?
The IUPAC name of methyl 6-(aminomethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride (CID 118008295) is methyl 6-(aminomethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 6-(aminomethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 6-(aminomethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride is COC(=O)c1cnc(CN)cc1-c1ccc(C(F)(F)F)nc1.Cl.
What is the InChIKey of methyl 6-(aminomethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride?
The InChIKey is BYSQWOCCTQDOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O2.ClH/c1-22-13(21)11-7-19-9(5-18)4-10(11)8-2-3-12(20-6-8)14(15,16)17;/h2-4,6-7H,5,18H2,1H3;1H.
What are the key properties of methyl 6-(aminomethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride?
methyl 6-(aminomethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride has a molecular weight of 347.72 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(aminomethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 118008295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).