3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;hydrochloride

C14H12ClF3N2O3 — CID 137353431

IUPAC3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;hydrochloride
SMILESCl.NCc1cc(Oc2cccc(C(=O)O)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C14H11F3N2O3.ClH/c15-14(16,17)11-4-8(7-18)5-12(19-11)22-10-3-1-2-9(6-10)13(20)21;/h1-6H,7,18H2,(H,20,21);1H
InChIKeyDJOFMIOKFCRZLA-UHFFFAOYSA-N
MW348.71 g/mol
LogP3.47
Rot. Bonds4

About 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;hydrochloride

3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;hydrochloride (PubChem CID 137353431) has the molecular formula C14H12ClF3N2O3 and a molecular weight of 348.71 g/mol. Its IUPAC name is 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;hydrochloride
PubChem CID137353431
Molecular FormulaC14H12ClF3N2O3
Molecular Weight348.71 g/mol
Exact Mass348.05
IUPAC Name3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;hydrochloride
SMILESCl.NCc1cc(Oc2cccc(C(=O)O)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C14H11F3N2O3.ClH/c15-14(16,17)11-4-8(7-18)5-12(19-11)22-10-3-1-2-9(6-10)13(20)21;/h1-6H,7,18H2,(H,20,21);1H
InChIKeyDJOFMIOKFCRZLA-UHFFFAOYSA-N
XLogP3.47
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.71
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;hydrochloride?
The IUPAC name of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;hydrochloride (CID 137353431) is 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;hydrochloride.
What is the SMILES notation for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;hydrochloride?
The canonical SMILES for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;hydrochloride is Cl.NCc1cc(Oc2cccc(C(=O)O)c2)nc(C(F)(F)F)c1.
What is the InChIKey of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;hydrochloride?
The InChIKey is DJOFMIOKFCRZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O3.ClH/c15-14(16,17)11-4-8(7-18)5-12(19-11)22-10-3-1-2-9(6-10)13(20)21;/h1-6H,7,18H2,(H,20,21);1H.
What are the key properties of 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;hydrochloride?
3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;hydrochloride has a molecular weight of 348.71 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;hydrochloride is sourced from PubChem (CID 137353431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).