2-[(2,3,5-trifluorophenyl)methylamino]acetic acid

C9H8F3NO2 — CID 69099257

IUPAC2-[(2,3,5-trifluorophenyl)methylamino]acetic acid
SMILESO=C(O)CNCc1cc(F)cc(F)c1F
InChIInChI=1S/C9H8F3NO2/c10-6-1-5(3-13-4-8(14)15)9(12)7(11)2-6/h1-2,13H,3-4H2,(H,14,15)
InChIKeyIDFNGMVUGOXNLM-UHFFFAOYSA-N
MW219.16 g/mol
LogP1.28
Rot. Bonds4

About 2-[(2,3,5-trifluorophenyl)methylamino]acetic acid

2-[(2,3,5-trifluorophenyl)methylamino]acetic acid (PubChem CID 69099257) has the molecular formula C9H8F3NO2 and a molecular weight of 219.16 g/mol. Its IUPAC name is 2-[(2,3,5-trifluorophenyl)methylamino]acetic acid.

Molecular Properties

Compound Name2-[(2,3,5-trifluorophenyl)methylamino]acetic acid
PubChem CID69099257
Molecular FormulaC9H8F3NO2
Molecular Weight219.16 g/mol
Exact Mass219.05
IUPAC Name2-[(2,3,5-trifluorophenyl)methylamino]acetic acid
SMILESO=C(O)CNCc1cc(F)cc(F)c1F
InChIInChI=1S/C9H8F3NO2/c10-6-1-5(3-13-4-8(14)15)9(12)7(11)2-6/h1-2,13H,3-4H2,(H,14,15)
InChIKeyIDFNGMVUGOXNLM-UHFFFAOYSA-N
XLogP1.28
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.16
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,3,5-trifluorophenyl)methylamino]acetic acid?
The IUPAC name of 2-[(2,3,5-trifluorophenyl)methylamino]acetic acid (CID 69099257) is 2-[(2,3,5-trifluorophenyl)methylamino]acetic acid.
What is the SMILES notation for 2-[(2,3,5-trifluorophenyl)methylamino]acetic acid?
The canonical SMILES for 2-[(2,3,5-trifluorophenyl)methylamino]acetic acid is O=C(O)CNCc1cc(F)cc(F)c1F.
What is the InChIKey of 2-[(2,3,5-trifluorophenyl)methylamino]acetic acid?
The InChIKey is IDFNGMVUGOXNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO2/c10-6-1-5(3-13-4-8(14)15)9(12)7(11)2-6/h1-2,13H,3-4H2,(H,14,15).
What are the key properties of 2-[(2,3,5-trifluorophenyl)methylamino]acetic acid?
2-[(2,3,5-trifluorophenyl)methylamino]acetic acid has a molecular weight of 219.16 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3,5-trifluorophenyl)methylamino]acetic acid is sourced from PubChem (CID 69099257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).