3,3,3-trifluoro-2-[[[3-(methoxymethyl)phenyl]methylamino]methyl]propanoic acid

C13H16F3NO3 — CID 103241672

IUPAC3,3,3-trifluoro-2-[[[3-(methoxymethyl)phenyl]methylamino]methyl]propanoic acid
SMILESCOCc1cccc(CNCC(C(=O)O)C(F)(F)F)c1
InChIInChI=1S/C13H16F3NO3/c1-20-8-10-4-2-3-9(5-10)6-17-7-11(12(18)19)13(14,15)16/h2-5,11,17H,6-8H2,1H3,(H,18,19)
InChIKeyIRZXYORHNMYADU-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.19
Rot. Bonds7

About 3,3,3-trifluoro-2-[[[3-(methoxymethyl)phenyl]methylamino]methyl]propanoic acid

3,3,3-trifluoro-2-[[[3-(methoxymethyl)phenyl]methylamino]methyl]propanoic acid (PubChem CID 103241672) has the molecular formula C13H16F3NO3 and a molecular weight of 291.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[[3-(methoxymethyl)phenyl]methylamino]methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[[3-(methoxymethyl)phenyl]methylamino]methyl]propanoic acid
PubChem CID103241672
Molecular FormulaC13H16F3NO3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Name3,3,3-trifluoro-2-[[[3-(methoxymethyl)phenyl]methylamino]methyl]propanoic acid
SMILESCOCc1cccc(CNCC(C(=O)O)C(F)(F)F)c1
InChIInChI=1S/C13H16F3NO3/c1-20-8-10-4-2-3-9(5-10)6-17-7-11(12(18)19)13(14,15)16/h2-5,11,17H,6-8H2,1H3,(H,18,19)
InChIKeyIRZXYORHNMYADU-UHFFFAOYSA-N
XLogP2.19
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[[3-(methoxymethyl)phenyl]methylamino]methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[[3-(methoxymethyl)phenyl]methylamino]methyl]propanoic acid (CID 103241672) is 3,3,3-trifluoro-2-[[[3-(methoxymethyl)phenyl]methylamino]methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[[3-(methoxymethyl)phenyl]methylamino]methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[[3-(methoxymethyl)phenyl]methylamino]methyl]propanoic acid is COCc1cccc(CNCC(C(=O)O)C(F)(F)F)c1.
What is the InChIKey of 3,3,3-trifluoro-2-[[[3-(methoxymethyl)phenyl]methylamino]methyl]propanoic acid?
The InChIKey is IRZXYORHNMYADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3/c1-20-8-10-4-2-3-9(5-10)6-17-7-11(12(18)19)13(14,15)16/h2-5,11,17H,6-8H2,1H3,(H,18,19).
What are the key properties of 3,3,3-trifluoro-2-[[[3-(methoxymethyl)phenyl]methylamino]methyl]propanoic acid?
3,3,3-trifluoro-2-[[[3-(methoxymethyl)phenyl]methylamino]methyl]propanoic acid has a molecular weight of 291.27 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[[3-(methoxymethyl)phenyl]methylamino]methyl]propanoic acid is sourced from PubChem (CID 103241672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).