2-[[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoic acid

C17H16F3NO3 — CID 23647919

IUPAC2-[[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CNCC(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H16F3NO3/c18-17(19,20)13-6-3-5-11(8-13)15(22)10-21-9-12-4-1-2-7-14(12)16(23)24/h1-8,15,21-22H,9-10H2,(H,23,24)
InChIKeyJZHZVWQZPVAMGB-UHFFFAOYSA-N
MW339.31 g/mol
LogP3.23
Rot. Bonds6

About 2-[[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoic acid

2-[[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoic acid (PubChem CID 23647919) has the molecular formula C17H16F3NO3 and a molecular weight of 339.31 g/mol. Its IUPAC name is 2-[[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoic acid
PubChem CID23647919
Molecular FormulaC17H16F3NO3
Molecular Weight339.31 g/mol
Exact Mass339.11
IUPAC Name2-[[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CNCC(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H16F3NO3/c18-17(19,20)13-6-3-5-11(8-13)15(22)10-21-9-12-4-1-2-7-14(12)16(23)24/h1-8,15,21-22H,9-10H2,(H,23,24)
InChIKeyJZHZVWQZPVAMGB-UHFFFAOYSA-N
XLogP3.23
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoic acid?
The IUPAC name of 2-[[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoic acid (CID 23647919) is 2-[[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 2-[[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoic acid?
The canonical SMILES for 2-[[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoic acid is O=C(O)c1ccccc1CNCC(O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoic acid?
The InChIKey is JZHZVWQZPVAMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO3/c18-17(19,20)13-6-3-5-11(8-13)15(22)10-21-9-12-4-1-2-7-14(12)16(23)24/h1-8,15,21-22H,9-10H2,(H,23,24).
What are the key properties of 2-[[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoic acid?
2-[[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoic acid has a molecular weight of 339.31 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 23647919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).