2-[(3,4,5-trifluorophenyl)methylamino]acetic acid

C9H8F3NO2 — CID 63050677

IUPAC2-[(3,4,5-trifluorophenyl)methylamino]acetic acid
SMILESO=C(O)CNCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C9H8F3NO2/c10-6-1-5(2-7(11)9(6)12)3-13-4-8(14)15/h1-2,13H,3-4H2,(H,14,15)
InChIKeySQUWGELPSGYBKU-UHFFFAOYSA-N
MW219.16 g/mol
LogP1.28
Rot. Bonds4

About 2-[(3,4,5-trifluorophenyl)methylamino]acetic acid

2-[(3,4,5-trifluorophenyl)methylamino]acetic acid (PubChem CID 63050677) has the molecular formula C9H8F3NO2 and a molecular weight of 219.16 g/mol. Its IUPAC name is 2-[(3,4,5-trifluorophenyl)methylamino]acetic acid.

Molecular Properties

Compound Name2-[(3,4,5-trifluorophenyl)methylamino]acetic acid
PubChem CID63050677
Molecular FormulaC9H8F3NO2
Molecular Weight219.16 g/mol
Exact Mass219.05
IUPAC Name2-[(3,4,5-trifluorophenyl)methylamino]acetic acid
SMILESO=C(O)CNCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C9H8F3NO2/c10-6-1-5(2-7(11)9(6)12)3-13-4-8(14)15/h1-2,13H,3-4H2,(H,14,15)
InChIKeySQUWGELPSGYBKU-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_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2,3,5-trifluorophenyl)methylamino]acetic acid
CID 69099257
ethyl 2-[(3,4,5-trifluorophenyl)methylamino]acetate
CID 63050540
1-pyrrolidin-1-yl-2-[(3,4,5-trifluorophenyl)methylamino]ethanone
CID 112689137
N,N'-bis[(3,4,5-trifluorophenyl)methyl]oxamide
CID 126500408
2-ethyl-2-[[(3,4,5-trifluorophenyl)methylamino]methyl]butanoic acid
CID 122129000
2-[(2,3,4,5,6-pentafluorophenyl)methylamino]acetic acid
CID 43466118
2-[(3-fluoro-4-propan-2-yloxyphenyl)methylamino]acetic acid
CID 98784176
3-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]propanoic acid
CID 65063268
2-[[3-(diethylamino)-4-fluorophenyl]methylamino]acetic acid
CID 84753673
2-[(3,4-dihydroxyphenyl)methylamino]acetic acid
CID 43135200
2-[(2-fluorophenyl)methylamino]acetic acid
CID 5005584
2-[[3-fluoro-5-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]acetic acid
CID 166842115

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4,5-trifluorophenyl)methylamino]acetic acid?
The IUPAC name of 2-[(3,4,5-trifluorophenyl)methylamino]acetic acid (CID 63050677) is 2-[(3,4,5-trifluorophenyl)methylamino]acetic acid.
What is the SMILES notation for 2-[(3,4,5-trifluorophenyl)methylamino]acetic acid?
The canonical SMILES for 2-[(3,4,5-trifluorophenyl)methylamino]acetic acid is O=C(O)CNCc1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-[(3,4,5-trifluorophenyl)methylamino]acetic acid?
The InChIKey is SQUWGELPSGYBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO2/c10-6-1-5(2-7(11)9(6)12)3-13-4-8(14)15/h1-2,13H,3-4H2,(H,14,15).
What are the key properties of 2-[(3,4,5-trifluorophenyl)methylamino]acetic acid?
2-[(3,4,5-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-[(3,4,5-trifluorophenyl)methylamino]acetic acid is sourced from PubChem (CID 63050677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).