3-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]propanoic acid

C11H12F3NO2 — CID 65063268

IUPAC3-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]propanoic acid
SMILESCN(CCC(=O)O)Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C11H12F3NO2/c1-15(3-2-10(16)17)6-7-4-8(12)11(14)9(13)5-7/h4-5H,2-3,6H2,1H3,(H,16,17)
InChIKeyLYCKYNCWXLMWTM-UHFFFAOYSA-N
MW247.22 g/mol
LogP2.01
Rot. Bonds5

About 3-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]propanoic acid

3-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]propanoic acid (PubChem CID 65063268) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is 3-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]propanoic acid
PubChem CID65063268
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Name3-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]propanoic acid
SMILESCN(CCC(=O)O)Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C11H12F3NO2/c1-15(3-2-10(16)17)6-7-4-8(12)11(14)9(13)5-7/h4-5H,2-3,6H2,1H3,(H,16,17)
InChIKeyLYCKYNCWXLMWTM-UHFFFAOYSA-N
XLogP2.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-[(3-bromo-5-fluorophenyl)methyl-methylamino]butanoic acid
CID 79701722
4-[(3-chloro-5-fluorophenyl)methyl-methylamino]butanoic acid
CID 114454951
3-[(2-fluoro-5-methylphenyl)methyl-methylamino]propanoic acid
CID 106835027
3-[3-(dimethylamino)-4,5-difluorophenyl]propanoic acid
CID 117114878
2-[(3,4,5-trifluorophenyl)methylamino]acetic acid
CID 63050677
3-[(4-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid
CID 65063168
3-[(4-chloro-2-fluorophenyl)methyl-methylamino]propanoic acid
CID 115630959
3-[(2-chloro-5-fluorophenyl)methyl-methylamino]propanoic acid
CID 102616813
3-[(3-fluoro-5-hydroxyphenyl)methyl-methylamino]-N-methylpropanamide
CID 104881358
3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 60988210
4-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]butanoic acid
CID 115218662
3-[ethyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]propanoic acid
CID 62814269

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]propanoic acid (CID 65063268) is 3-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]propanoic acid is CN(CCC(=O)O)Cc1cc(F)c(F)c(F)c1.
What is the InChIKey of 3-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]propanoic acid?
The InChIKey is LYCKYNCWXLMWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2/c1-15(3-2-10(16)17)6-7-4-8(12)11(14)9(13)5-7/h4-5H,2-3,6H2,1H3,(H,16,17).
What are the key properties of 3-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]propanoic acid?
3-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]propanoic acid has a molecular weight of 247.22 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 65063268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).