4-[[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]methyl]benzoic acid

C16H15F3N2O3 — CID 122030227

IUPAC4-[[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCc2cccnc2OCC(F)(F)F)cc1
InChIInChI=1S/C16H15F3N2O3/c17-16(18,19)10-24-14-13(2-1-7-21-14)9-20-8-11-3-5-12(6-4-11)15(22)23/h1-7,20H,8-10H2,(H,22,23)
InChIKeyASAJXIYXRAXNEX-UHFFFAOYSA-N
MW340.30 g/mol
LogP3.01
Rot. Bonds7

About 4-[[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]methyl]benzoic acid

4-[[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]methyl]benzoic acid (PubChem CID 122030227) has the molecular formula C16H15F3N2O3 and a molecular weight of 340.30 g/mol. Its IUPAC name is 4-[[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]methyl]benzoic acid
PubChem CID122030227
Molecular FormulaC16H15F3N2O3
Molecular Weight340.30 g/mol
Exact Mass340.10
IUPAC Name4-[[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCc2cccnc2OCC(F)(F)F)cc1
InChIInChI=1S/C16H15F3N2O3/c17-16(18,19)10-24-14-13(2-1-7-21-14)9-20-8-11-3-5-12(6-4-11)15(22)23/h1-7,20H,8-10H2,(H,22,23)
InChIKeyASAJXIYXRAXNEX-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]methyl]benzoic acid
CID 122032156
N-(1H-imidazol-2-ylmethyl)-1-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanamine
CID 119111131
3-[[(2-methoxy-3-pyridinyl)methylamino]methyl]benzoic acid
CID 103230071
(2R)-2-amino-3-hydroxy-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]propanamide
CID 142480215
2-[4-(tetrazol-1-yl)phenyl]-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]acetamide
CID 55632694
4-(2-oxopiperidin-1-yl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]benzamide
CID 55614012
4-fluoro-3-[[(2-methoxy-3-pyridinyl)methylamino]methyl]benzoic acid
CID 107452324
3-[[(2-butoxy-3-pyridinyl)methylamino]methyl]benzoic acid
CID 122030752
2-phenylsulfanyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]propanamide
CID 55613812
2-methyl-1-[(4-methylphenyl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111245298
N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]cyclopropanamine
CID 62291000
1-[(3-fluorophenyl)methyl]-1-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea
CID 35671432

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]methyl]benzoic acid (CID 122030227) is 4-[[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]methyl]benzoic acid is O=C(O)c1ccc(CNCc2cccnc2OCC(F)(F)F)cc1.
What is the InChIKey of 4-[[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]methyl]benzoic acid?
The InChIKey is ASAJXIYXRAXNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O3/c17-16(18,19)10-24-14-13(2-1-7-21-14)9-20-8-11-3-5-12(6-4-11)15(22)23/h1-7,20H,8-10H2,(H,22,23).
What are the key properties of 4-[[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]methyl]benzoic acid?
4-[[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]methyl]benzoic acid has a molecular weight of 340.30 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 122030227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).