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

C6H11ClF3NO2 — CID 75481303

IUPACmethyl 3-(2,2,2-trifluoroethylamino)propanoate;hydrochloride
SMILESCOC(=O)CCNCC(F)(F)F.Cl
InChIInChI=1S/C6H10F3NO2.ClH/c1-12-5(11)2-3-10-4-6(7,8)9;/h10H,2-4H2,1H3;1H
InChIKeyBPKRBQFHWHQPKI-UHFFFAOYSA-N
MW221.61 g/mol
LogP1.12
Rot. Bonds4

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

methyl 3-(2,2,2-trifluoroethylamino)propanoate;hydrochloride (PubChem CID 75481303) has the molecular formula C6H11ClF3NO2 and a molecular weight of 221.61 g/mol. Its IUPAC name is methyl 3-(2,2,2-trifluoroethylamino)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-(2,2,2-trifluoroethylamino)propanoate;hydrochloride
PubChem CID75481303
Molecular FormulaC6H11ClF3NO2
Molecular Weight221.61 g/mol
Exact Mass221.04
IUPAC Namemethyl 3-(2,2,2-trifluoroethylamino)propanoate;hydrochloride
SMILESCOC(=O)CCNCC(F)(F)F.Cl
InChIInChI=1S/C6H10F3NO2.ClH/c1-12-5(11)2-3-10-4-6(7,8)9;/h10H,2-4H2,1H3;1H
InChIKeyBPKRBQFHWHQPKI-UHFFFAOYSA-N
XLogP1.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.61
LogP ≤ 51.12
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;hydrochloride 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 N-ethyl-beta-alaninate
CID 76973
Methyl 3-(methylamino)propanoate hydrochloride
CID 12414199
Methyl 2,2-dimethyl-3-[(2,2,2-trifluoroethyl)amino]propanoate
CID 79629821
Ethyl 2,2-difluoro-3-(methylamino)propanoate hydrochloride
CID 86222877
Methyl2,2-difluoro-3-(methylamino)propanoatehydrochloride
CID 155943463
Methyl 3-(propylamino)propanoate
CID 10630640
Methyl 3-(2,2,2-Trifluoroacetamido)propanoate
CID 13818506
Methyl 3-amino-2,2-difluoropropanoate hydrochloride
CID 22635305
Methyl 3-[(2,2,2-trifluoroethyl)amino]propanoate
CID 39869138
Ethyl 3-[(2,2,2-trifluoroethyl)amino]propanoate
CID 43093099
3-(Methylamino)propyl 2,2,2-trifluoroacetate
CID 59696402

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,2,2-trifluoroethylamino)propanoate;hydrochloride?
The IUPAC name of methyl 3-(2,2,2-trifluoroethylamino)propanoate;hydrochloride (CID 75481303) is methyl 3-(2,2,2-trifluoroethylamino)propanoate;hydrochloride.
What is the SMILES notation for methyl 3-(2,2,2-trifluoroethylamino)propanoate;hydrochloride?
The canonical SMILES for methyl 3-(2,2,2-trifluoroethylamino)propanoate;hydrochloride is COC(=O)CCNCC(F)(F)F.Cl.
What is the InChIKey of methyl 3-(2,2,2-trifluoroethylamino)propanoate;hydrochloride?
The InChIKey is BPKRBQFHWHQPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3NO2.ClH/c1-12-5(11)2-3-10-4-6(7,8)9;/h10H,2-4H2,1H3;1H.
What are the key properties of methyl 3-(2,2,2-trifluoroethylamino)propanoate;hydrochloride?
methyl 3-(2,2,2-trifluoroethylamino)propanoate;hydrochloride has a molecular weight of 221.61 g/mol, XLogP of 1.12, 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;hydrochloride is sourced from PubChem (CID 75481303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).