4-[[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]methyl]benzoic acid

C16H15F3N2O3 — CID 122032156

IUPAC4-[[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCCOc2ncccc2C(F)(F)F)cc1
InChIInChI=1S/C16H15F3N2O3/c17-16(18,19)13-2-1-7-21-14(13)24-9-8-20-10-11-3-5-12(6-4-11)15(22)23/h1-7,20H,8-10H2,(H,22,23)
InChIKeyHPAVGOQLZVULOM-UHFFFAOYSA-N
MW340.30 g/mol
LogP2.97
Rot. Bonds7

About 4-[[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]methyl]benzoic acid

4-[[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]methyl]benzoic acid (PubChem CID 122032156) has the molecular formula C16H15F3N2O3 and a molecular weight of 340.30 g/mol. Its IUPAC name is 4-[[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]methyl]benzoic acid
PubChem CID122032156
Molecular FormulaC16H15F3N2O3
Molecular Weight340.30 g/mol
Exact Mass340.10
IUPAC Name4-[[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCCOc2ncccc2C(F)(F)F)cc1
InChIInChI=1S/C16H15F3N2O3/c17-16(18,19)13-2-1-7-21-14(13)24-9-8-20-10-11-3-5-12(6-4-11)15(22)23/h1-7,20H,8-10H2,(H,22,23)
InChIKeyHPAVGOQLZVULOM-UHFFFAOYSA-N
XLogP2.97
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]methyl]benzoic acid
CID 122030227
3-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoylamino]propanoic acid
CID 122007372
N-benzyl-2-[2-(trifluoromethyl)phenoxy]ethanamine
CID 62571624
4-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120697837
2-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 120697842
3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]pyridine-2-carboxylic acid
CID 61396205
2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethanamine;hydrochloride
CID 71756841
2-methyl-3-[methyl-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]amino]propanoic acid
CID 122007379
4-[(2-pyridin-3-ylethylamino)methyl]benzoic acid
CID 62215588
5-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrimidin-2-amine
CID 133423721
4-nitro-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]aniline
CID 133398696
4-[(3-propan-2-yloxypropylamino)methyl]benzoic acid
CID 17207100

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]methyl]benzoic acid?
The IUPAC name of 4-[[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]methyl]benzoic acid (CID 122032156) is 4-[[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]methyl]benzoic acid is O=C(O)c1ccc(CNCCOc2ncccc2C(F)(F)F)cc1.
What is the InChIKey of 4-[[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]methyl]benzoic acid?
The InChIKey is HPAVGOQLZVULOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O3/c17-16(18,19)13-2-1-7-21-14(13)24-9-8-20-10-11-3-5-12(6-4-11)15(22)23/h1-7,20H,8-10H2,(H,22,23).
What are the key properties of 4-[[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]methyl]benzoic acid?
4-[[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]methyl]benzoic acid has a molecular weight of 340.30 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]methyl]benzoic acid is sourced from PubChem (CID 122032156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).