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

C7H12F3NO2 — CID 43093099

IUPACethyl 3-(2,2,2-trifluoroethylamino)propanoate
SMILESCCOC(=O)CCNCC(F)(F)F
InChIInChI=1S/C7H12F3NO2/c1-2-13-6(12)3-4-11-5-7(8,9)10/h11H,2-5H2,1H3
InChIKeyVKYCPYZZSFQLRJ-UHFFFAOYSA-N
MW199.17 g/mol
LogP1.09
Rot. Bonds5

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

ethyl 3-(2,2,2-trifluoroethylamino)propanoate (PubChem CID 43093099) has the molecular formula C7H12F3NO2 and a molecular weight of 199.17 g/mol. Its IUPAC name is ethyl 3-(2,2,2-trifluoroethylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(2,2,2-trifluoroethylamino)propanoate
PubChem CID43093099
Molecular FormulaC7H12F3NO2
Molecular Weight199.17 g/mol
Exact Mass199.08
IUPAC Nameethyl 3-(2,2,2-trifluoroethylamino)propanoate
SMILESCCOC(=O)CCNCC(F)(F)F
InChIInChI=1S/C7H12F3NO2/c1-2-13-6(12)3-4-11-5-7(8,9)10/h11H,2-5H2,1H3
InChIKeyVKYCPYZZSFQLRJ-UHFFFAOYSA-N
XLogP1.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-(methylamino)propanoate
CID 541480
Ethyl N-ethyl-beta-alaninate
CID 90223
Methyl N-ethyl-beta-alaninate
CID 76973
Ethyl 3-(methylamino)propanoate hydrochloride
CID 22629233
Ethyl 3-amino-2,2-difluoropropanoate
CID 49853528
beta-Alanine, n-pentafluoropropionyl-, ethyl ester
CID 91730315
beta-Alanine, n-pentafluoropropionyl-, propyl ester
CID 91735322
beta-Alanine, n-pentafluoropropionyl-, butyl ester
CID 91735324
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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,2,2-trifluoroethylamino)propanoate?
The IUPAC name of ethyl 3-(2,2,2-trifluoroethylamino)propanoate (CID 43093099) is ethyl 3-(2,2,2-trifluoroethylamino)propanoate.
What is the SMILES notation for ethyl 3-(2,2,2-trifluoroethylamino)propanoate?
The canonical SMILES for ethyl 3-(2,2,2-trifluoroethylamino)propanoate is CCOC(=O)CCNCC(F)(F)F.
What is the InChIKey of ethyl 3-(2,2,2-trifluoroethylamino)propanoate?
The InChIKey is VKYCPYZZSFQLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO2/c1-2-13-6(12)3-4-11-5-7(8,9)10/h11H,2-5H2,1H3.
What are the key properties of ethyl 3-(2,2,2-trifluoroethylamino)propanoate?
ethyl 3-(2,2,2-trifluoroethylamino)propanoate has a molecular weight of 199.17 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,2,2-trifluoroethylamino)propanoate is sourced from PubChem (CID 43093099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).