3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid

C11H12F3NO2 — CID 28830273

IUPAC3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid
SMILESO=C(O)CCNCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H12F3NO2/c12-11(13,14)9-3-1-2-8(6-9)7-15-5-4-10(16)17/h1-3,6,15H,4-5,7H2,(H,16,17)
InChIKeyCAJXEDYFUXMQNL-UHFFFAOYSA-N
MW247.22 g/mol
LogP2.27
Rot. Bonds5

About 3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid

3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid (PubChem CID 28830273) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is 3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid
PubChem CID28830273
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Name3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid
SMILESO=C(O)CCNCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H12F3NO2/c12-11(13,14)9-3-1-2-8(6-9)7-15-5-4-10(16)17/h1-3,6,15H,4-5,7H2,(H,16,17)
InChIKeyCAJXEDYFUXMQNL-UHFFFAOYSA-N
XLogP2.27
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-(trifluoromethyl)phenyl]methylamino]propanamide
CID 43090002
3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 18426652
N-propan-2-yl-3-[[3-(trifluoromethyl)phenyl]methylamino]propanamide
CID 60761684
N-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]acetamide
CID 28684436
6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexanoic acid
CID 43529482
hydroxy-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]carbamic acid
CID 87514540
N-(2-methoxyethyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]propanamide
CID 115592418
5-[[3-(trifluoromethyl)phenyl]methylamino]pentan-1-ol
CID 62227696
2-hydroxy-2-methyl-3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 104643670
3-[(3-carbamoylphenyl)methylamino]propanoic acid
CID 43466251
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
N-[(3,5-dimethoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine;oxalic acid
CID 17367770

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid (CID 28830273) is 3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid is O=C(O)CCNCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid?
The InChIKey is CAJXEDYFUXMQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2/c12-11(13,14)9-3-1-2-8(6-9)7-15-5-4-10(16)17/h1-3,6,15H,4-5,7H2,(H,16,17).
What are the key properties of 3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid?
3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid has a molecular weight of 247.22 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid is sourced from PubChem (CID 28830273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).