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

C10H10F3NO2 — CID 18618366

IUPAC3-[(2,4,5-trifluorophenyl)methylamino]propanoic acid
SMILESO=C(O)CCNCc1cc(F)c(F)cc1F
InChIInChI=1S/C10H10F3NO2/c11-7-4-9(13)8(12)3-6(7)5-14-2-1-10(15)16/h3-4,14H,1-2,5H2,(H,15,16)
InChIKeyYFRXFASOSKAVKE-UHFFFAOYSA-N
MW233.19 g/mol
LogP1.67
Rot. Bonds5

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

3-[(2,4,5-trifluorophenyl)methylamino]propanoic acid (PubChem CID 18618366) has the molecular formula C10H10F3NO2 and a molecular weight of 233.19 g/mol. Its IUPAC name is 3-[(2,4,5-trifluorophenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2,4,5-trifluorophenyl)methylamino]propanoic acid
PubChem CID18618366
Molecular FormulaC10H10F3NO2
Molecular Weight233.19 g/mol
Exact Mass233.07
IUPAC Name3-[(2,4,5-trifluorophenyl)methylamino]propanoic acid
SMILESO=C(O)CCNCc1cc(F)c(F)cc1F
InChIInChI=1S/C10H10F3NO2/c11-7-4-9(13)8(12)3-6(7)5-14-2-1-10(15)16/h3-4,14H,1-2,5H2,(H,15,16)
InChIKeyYFRXFASOSKAVKE-UHFFFAOYSA-N
XLogP1.67
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-3-[(2,4,5-trifluorophenyl)methylamino]propanamide
CID 103792850
tert-butyl 3-[(2,4,5-trifluorophenyl)methylamino]propanoate
CID 91127597
3-[(4-acetyl-2-fluorophenyl)methylamino]propanoic acid
CID 139034145
4-[(2,4-difluoro-5-nitrophenyl)methylamino]butanoic acid
CID 54920866
3-[(2-chloro-3-fluorophenyl)methylamino]propanoic acid
CID 112652700
3-[(2-bromo-4-fluorophenyl)methylamino]propanoic acid
CID 43466684
4-[(2,4-difluorophenyl)methylamino]butanoic acid
CID 60782740
2-[2-[(2,4,5-trifluorophenyl)methylamino]ethoxy]acetamide
CID 106235049
4-methyl-4-[[2-(2,4,5-trifluorophenyl)acetyl]amino]pentanoic acid
CID 119357519
3-[(5-chloro-2-hydroxyphenyl)methylamino]propanoic acid
CID 43139894
4-[[(2,4,5-trifluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 106467902
3-[[4-[(2-carboxyethylamino)methyl]phenyl]methylamino]propanoic acid
CID 68738006

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4,5-trifluorophenyl)methylamino]propanoic acid?
The IUPAC name of 3-[(2,4,5-trifluorophenyl)methylamino]propanoic acid (CID 18618366) is 3-[(2,4,5-trifluorophenyl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(2,4,5-trifluorophenyl)methylamino]propanoic acid?
The canonical SMILES for 3-[(2,4,5-trifluorophenyl)methylamino]propanoic acid is O=C(O)CCNCc1cc(F)c(F)cc1F.
What is the InChIKey of 3-[(2,4,5-trifluorophenyl)methylamino]propanoic acid?
The InChIKey is YFRXFASOSKAVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO2/c11-7-4-9(13)8(12)3-6(7)5-14-2-1-10(15)16/h3-4,14H,1-2,5H2,(H,15,16).
What are the key properties of 3-[(2,4,5-trifluorophenyl)methylamino]propanoic acid?
3-[(2,4,5-trifluorophenyl)methylamino]propanoic acid has a molecular weight of 233.19 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4,5-trifluorophenyl)methylamino]propanoic acid is sourced from PubChem (CID 18618366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).