3-(ethylamino)propanoic acid;2,2,2-trifluoroacetic acid

C7H12F3NO4 — CID 87564272

IUPAC3-(ethylamino)propanoic acid;2,2,2-trifluoroacetic acid
SMILESCCNCCC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C5H11NO2.C2HF3O2/c1-2-6-4-3-5(7)8;3-2(4,5)1(6)7/h6H,2-4H2,1H3,(H,7,8);(H,6,7)
InChIKeyBHCWLPORLARBAA-UHFFFAOYSA-N
MW231.17 g/mol
LogP0.70
Rot. Bonds4

About 3-(ethylamino)propanoic acid;2,2,2-trifluoroacetic acid

3-(ethylamino)propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 87564272) has the molecular formula C7H12F3NO4 and a molecular weight of 231.17 g/mol. Its IUPAC name is 3-(ethylamino)propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(ethylamino)propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID87564272
Molecular FormulaC7H12F3NO4
Molecular Weight231.17 g/mol
Exact Mass231.07
IUPAC Name3-(ethylamino)propanoic acid;2,2,2-trifluoroacetic acid
SMILESCCNCCC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C5H11NO2.C2HF3O2/c1-2-6-4-3-5(7)8;3-2(4,5)1(6)7/h6H,2-4H2,1H3,(H,7,8);(H,6,7)
InChIKeyBHCWLPORLARBAA-UHFFFAOYSA-N
XLogP0.70
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.17
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-beta-alanine
CID 75891
3-(Trifluoroacetamido)propanoic acid
CID 276735
N-(2-carboxyethyl)-beta-alanine
CID 10456
3-(Propylamino)propanoic acid hydrochloride
CID 56766367
N-Butyl-beta-alanine
CID 14219893
2,2-Difluoro-3-(methylamino)propanoic acid hydrochloride
CID 73553978
3-((5,5,5-Trifluoropentyl)amino)propanoic acid hydrochloride
CID 137966095
3-(Ethylamino)propanoic acid
CID 12227201
3-(Propylamino)propanoic acid
CID 13859969
2-Methyl-3-(2,2,2-trifluoroacetamido)propanoic acid
CID 13880527
3-[(2,2,2-Trifluoroethyl)amino]propanoic acid
CID 28830237
Methyl 3-[(2,2,2-trifluoroethyl)amino]propanoate
CID 39869138

Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(ethylamino)propanoic acid;2,2,2-trifluoroacetic acid (CID 87564272) is 3-(ethylamino)propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(ethylamino)propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(ethylamino)propanoic acid;2,2,2-trifluoroacetic acid is CCNCCC(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(ethylamino)propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is BHCWLPORLARBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2.C2HF3O2/c1-2-6-4-3-5(7)8;3-2(4,5)1(6)7/h6H,2-4H2,1H3,(H,7,8);(H,6,7).
What are the key properties of 3-(ethylamino)propanoic acid;2,2,2-trifluoroacetic acid?
3-(ethylamino)propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 231.17 g/mol, XLogP of 0.70, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87564272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).