3-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid

C8H14F3NO3 — CID 63827356

IUPAC3-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid
SMILESCC(CC(=O)O)NCCOCC(F)(F)F
InChIInChI=1S/C8H14F3NO3/c1-6(4-7(13)14)12-2-3-15-5-8(9,10)11/h6,12H,2-5H2,1H3,(H,13,14)
InChIKeyYKCHLMCDPISGNA-UHFFFAOYSA-N
MW229.20 g/mol
LogP1.02
Rot. Bonds7

About 3-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid

3-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid (PubChem CID 63827356) has the molecular formula C8H14F3NO3 and a molecular weight of 229.20 g/mol. Its IUPAC name is 3-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid
PubChem CID63827356
Molecular FormulaC8H14F3NO3
Molecular Weight229.20 g/mol
Exact Mass229.09
IUPAC Name3-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid
SMILESCC(CC(=O)O)NCCOCC(F)(F)F
InChIInChI=1S/C8H14F3NO3/c1-6(4-7(13)14)12-2-3-15-5-8(9,10)11/h6,12H,2-5H2,1H3,(H,13,14)
InChIKeyYKCHLMCDPISGNA-UHFFFAOYSA-N
XLogP1.02
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4,4-difluoro-3-(methylamino)butanoate
CID 137935445
Ethyl 4,4,4-trifluoro-3-(methylamino)butanoate
CID 11287099
4,4,4-Trifluoro-3-(propan-2-ylamino)butanoic acid
CID 58866302
Ethyl 2,2-difluoro-3-(isopropylamino)propanoate
CID 86635897
Ethyl 4,4,4-trifluoro-2-(propan-2-ylamino)butanoate
CID 87277308
Ethyl 3-acetamido-2,2-difluoro-4-hydroxybutanoate
CID 88334552
Ethyl 3-[(3-ethoxy-3-oxopropyl)amino]-4,4-difluorobutanoate
CID 139513427
Ethyl 4,4,4-trifluoro-3-(propan-2-ylamino)butanoate
CID 140629487
Methyl 4,4,4-trifluoro-3-(propan-2-ylamino)butanoate
CID 140629543
(2S)-1-methoxy-N-methylbutan-2-amine;2,2,2-trifluoroacetic acid
CID 143059760
Ethane;4,4,4-trifluoro-3-(propylamino)butanoic acid
CID 143432700
4,4,4-Trifluoro-3-(propylamino)butanoic acid
CID 143432701

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid?
The IUPAC name of 3-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid (CID 63827356) is 3-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid.
What is the SMILES notation for 3-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid?
The canonical SMILES for 3-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid is CC(CC(=O)O)NCCOCC(F)(F)F.
What is the InChIKey of 3-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid?
The InChIKey is YKCHLMCDPISGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO3/c1-6(4-7(13)14)12-2-3-15-5-8(9,10)11/h6,12H,2-5H2,1H3,(H,13,14).
What are the key properties of 3-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid?
3-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid has a molecular weight of 229.20 g/mol, XLogP of 1.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid is sourced from PubChem (CID 63827356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).