methyl 2-[(3,4,5-trifluorophenyl)methylamino]propanoate

C11H12F3NO2 — CID 63051404

IUPACmethyl 2-[(3,4,5-trifluorophenyl)methylamino]propanoate
SMILESCOC(=O)C(C)NCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C11H12F3NO2/c1-6(11(16)17-2)15-5-7-3-8(12)10(14)9(13)4-7/h3-4,6,15H,5H2,1-2H3
InChIKeyZXTMUTZRAPUQDZ-UHFFFAOYSA-N
MW247.22 g/mol
LogP1.75
Rot. Bonds4

About methyl 2-[(3,4,5-trifluorophenyl)methylamino]propanoate

methyl 2-[(3,4,5-trifluorophenyl)methylamino]propanoate (PubChem CID 63051404) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is methyl 2-[(3,4,5-trifluorophenyl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(3,4,5-trifluorophenyl)methylamino]propanoate
PubChem CID63051404
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Namemethyl 2-[(3,4,5-trifluorophenyl)methylamino]propanoate
SMILESCOC(=O)C(C)NCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C11H12F3NO2/c1-6(11(16)17-2)15-5-7-3-8(12)10(14)9(13)4-7/h3-4,6,15H,5H2,1-2H3
InChIKeyZXTMUTZRAPUQDZ-UHFFFAOYSA-N
XLogP1.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(3,4,5-trifluorophenyl)methylamino]propanamide
CID 94999647
methyl 2-[(3-fluoro-4-methylphenyl)methylamino]propanoate
CID 63646729
methyl (2S)-2-[(3-bromo-4-fluorophenyl)methylamino]propanoate
CID 43723685
N-propyl-2-[(3,4,5-trifluorophenyl)methylamino]propanamide
CID 63050518
N,N-diethyl-2-[(3,4,5-trifluorophenyl)methylamino]propanamide
CID 63051555
methyl 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]propanoate
CID 115350555
methyl 2-[(3,4,5-trimethoxyphenyl)methylamino]propanoate
CID 60780797
(2S)-3-methyl-2-[(3,4,5-trifluorophenyl)methylamino]butanoic acid
CID 120510673
methyl 2-[(4-methylphenyl)methylamino]propanoate
CID 19362169
2-methyl-3-[(3,4,5-trifluorophenyl)methylamino]butan-1-ol
CID 111448482
ethane;methyl 2-(benzylamino)propanoate
CID 91349755
methyl 3-[(3,4-difluorophenyl)methylamino]-2-methylbutanoate
CID 79391756

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,4,5-trifluorophenyl)methylamino]propanoate?
The IUPAC name of methyl 2-[(3,4,5-trifluorophenyl)methylamino]propanoate (CID 63051404) is methyl 2-[(3,4,5-trifluorophenyl)methylamino]propanoate.
What is the SMILES notation for methyl 2-[(3,4,5-trifluorophenyl)methylamino]propanoate?
The canonical SMILES for methyl 2-[(3,4,5-trifluorophenyl)methylamino]propanoate is COC(=O)C(C)NCc1cc(F)c(F)c(F)c1.
What is the InChIKey of methyl 2-[(3,4,5-trifluorophenyl)methylamino]propanoate?
The InChIKey is ZXTMUTZRAPUQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2/c1-6(11(16)17-2)15-5-7-3-8(12)10(14)9(13)4-7/h3-4,6,15H,5H2,1-2H3.
What are the key properties of methyl 2-[(3,4,5-trifluorophenyl)methylamino]propanoate?
methyl 2-[(3,4,5-trifluorophenyl)methylamino]propanoate has a molecular weight of 247.22 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,4,5-trifluorophenyl)methylamino]propanoate is sourced from PubChem (CID 63051404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).