methyl 3-(2,2,2-trifluoroethylamino)propanoate

C6H10F3NO2 — CID 39869138

IUPACmethyl 3-(2,2,2-trifluoroethylamino)propanoate
SMILESCOC(=O)CCNCC(F)(F)F
InChIInChI=1S/C6H10F3NO2/c1-12-5(11)2-3-10-4-6(7,8)9/h10H,2-4H2,1H3
InChIKeyMOQNGAYEXRWODD-UHFFFAOYSA-N
MW185.14 g/mol
LogP0.70
Rot. Bonds4

About methyl 3-(2,2,2-trifluoroethylamino)propanoate

methyl 3-(2,2,2-trifluoroethylamino)propanoate (PubChem CID 39869138) has the molecular formula C6H10F3NO2 and a molecular weight of 185.14 g/mol. Its IUPAC name is methyl 3-(2,2,2-trifluoroethylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(2,2,2-trifluoroethylamino)propanoate
PubChem CID39869138
Molecular FormulaC6H10F3NO2
Molecular Weight185.14 g/mol
Exact Mass185.07
IUPAC Namemethyl 3-(2,2,2-trifluoroethylamino)propanoate
SMILESCOC(=O)CCNCC(F)(F)F
InChIInChI=1S/C6H10F3NO2/c1-12-5(11)2-3-10-4-6(7,8)9/h10H,2-4H2,1H3
InChIKeyMOQNGAYEXRWODD-UHFFFAOYSA-N
XLogP0.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.14
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-(2,2,2-trifluoroethylamino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 3-(methylamino)propanoate
CID 12414198
Methyl 3-[(propan-2-yl)amino]propanoate
CID 12774812
Ethyl N-ethyl-beta-alaninate
CID 90223
Methyl N-ethyl-beta-alaninate
CID 76973
Methyl 3-(ethylamino)-2-methylpropanoate
CID 3889298
Methyl 3-(methylamino)propanoate hydrochloride
CID 12414199
Methyl 3-((3-methoxy-3-oxopropyl)amino)propanoate
CID 228222
Methyl 3-[(2,2,2-trifluoroethyl)amino]propanoate hydrochloride
CID 75481303
Methyl 2,2-dimethyl-3-[(2,2,2-trifluoroethyl)amino]propanoate
CID 79629821
Ethyl 2,2-difluoro-3-(methylamino)propanoate hydrochloride
CID 86222877
Ethyl 4,4-difluoro-3-(methylamino)butanoate
CID 137935445
Methyl2,2-difluoro-3-(methylamino)propanoatehydrochloride
CID 155943463

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,2,2-trifluoroethylamino)propanoate?
The IUPAC name of methyl 3-(2,2,2-trifluoroethylamino)propanoate (CID 39869138) is methyl 3-(2,2,2-trifluoroethylamino)propanoate.
What is the SMILES notation for methyl 3-(2,2,2-trifluoroethylamino)propanoate?
The canonical SMILES for methyl 3-(2,2,2-trifluoroethylamino)propanoate is COC(=O)CCNCC(F)(F)F.
What is the InChIKey of methyl 3-(2,2,2-trifluoroethylamino)propanoate?
The InChIKey is MOQNGAYEXRWODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3NO2/c1-12-5(11)2-3-10-4-6(7,8)9/h10H,2-4H2,1H3.
What are the key properties of methyl 3-(2,2,2-trifluoroethylamino)propanoate?
methyl 3-(2,2,2-trifluoroethylamino)propanoate has a molecular weight of 185.14 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,2,2-trifluoroethylamino)propanoate is sourced from PubChem (CID 39869138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).