2-(ethylamino)-4-(2,2,2-trifluoroethoxy)butanoic acid

C8H14F3NO3 — CID 63039882

IUPAC2-(ethylamino)-4-(2,2,2-trifluoroethoxy)butanoic acid
SMILESCCNC(CCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H14F3NO3/c1-2-12-6(7(13)14)3-4-15-5-8(9,10)11/h6,12H,2-5H2,1H3,(H,13,14)
InChIKeyPOHXBTSIHAIPHG-UHFFFAOYSA-N
MW229.20 g/mol
LogP1.02
Rot. Bonds7

About 2-(ethylamino)-4-(2,2,2-trifluoroethoxy)butanoic acid

2-(ethylamino)-4-(2,2,2-trifluoroethoxy)butanoic acid (PubChem CID 63039882) has the molecular formula C8H14F3NO3 and a molecular weight of 229.20 g/mol. Its IUPAC name is 2-(ethylamino)-4-(2,2,2-trifluoroethoxy)butanoic acid.

Molecular Properties

Compound Name2-(ethylamino)-4-(2,2,2-trifluoroethoxy)butanoic acid
PubChem CID63039882
Molecular FormulaC8H14F3NO3
Molecular Weight229.20 g/mol
Exact Mass229.09
IUPAC Name2-(ethylamino)-4-(2,2,2-trifluoroethoxy)butanoic acid
SMILESCCNC(CCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H14F3NO3/c1-2-12-6(7(13)14)3-4-15-5-8(9,10)11/h6,12H,2-5H2,1H3,(H,13,14)
InChIKeyPOHXBTSIHAIPHG-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

2-(ethylamino)-4-propoxybutanoic acid
CID 63034950
2-(ethylamino)-4-(2-propoxyethoxy)butanoic acid
CID 63685674
N-ethyl-2-methyl-5-(2,2,2-trifluoroethoxy)pent-1-en-3-amine
CID 103148523
(2R)-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 107567023
ethyl 2-(ethylamino)-4-(4,4,4-trifluorobutoxy)butanoate
CID 82787989
4-ethoxy-2-(propylamino)butanoic acid
CID 63039311
4-(cyclohexylmethoxy)-2-(ethylamino)butanoic acid
CID 63034967
(2S)-2-amino-4-(2,2,2-trifluoroethoxy)butanoic acid
CID 106702742
2-amino-4-(2,2,2-trifluoroethoxy)butanoic acid
CID 61490488
ethyl 2-(ethylamino)-4-(2-propoxyethoxy)butanoate
CID 63686784
2-(propan-2-ylamino)-4-(2,2,2-trifluoroethoxy)butanamide
CID 63040815
N-ethyl-1-(2,2,2-trifluoroethoxy)heptan-3-amine
CID 103148516

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-4-(2,2,2-trifluoroethoxy)butanoic acid?
The IUPAC name of 2-(ethylamino)-4-(2,2,2-trifluoroethoxy)butanoic acid (CID 63039882) is 2-(ethylamino)-4-(2,2,2-trifluoroethoxy)butanoic acid.
What is the SMILES notation for 2-(ethylamino)-4-(2,2,2-trifluoroethoxy)butanoic acid?
The canonical SMILES for 2-(ethylamino)-4-(2,2,2-trifluoroethoxy)butanoic acid is CCNC(CCOCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-(ethylamino)-4-(2,2,2-trifluoroethoxy)butanoic acid?
The InChIKey is POHXBTSIHAIPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO3/c1-2-12-6(7(13)14)3-4-15-5-8(9,10)11/h6,12H,2-5H2,1H3,(H,13,14).
What are the key properties of 2-(ethylamino)-4-(2,2,2-trifluoroethoxy)butanoic acid?
2-(ethylamino)-4-(2,2,2-trifluoroethoxy)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 2-(ethylamino)-4-(2,2,2-trifluoroethoxy)butanoic acid is sourced from PubChem (CID 63039882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).