3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid

C10H18F3NO3 — CID 62826374

IUPAC3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid
SMILESCCN(CCOCC(F)(F)F)C(C)CC(=O)O
InChIInChI=1S/C10H18F3NO3/c1-3-14(8(2)6-9(15)16)4-5-17-7-10(11,12)13/h8H,3-7H2,1-2H3,(H,15,16)
InChIKeyALICGWCSTQOPKD-UHFFFAOYSA-N
MW257.25 g/mol
LogP1.75
Rot. Bonds8

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

3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid (PubChem CID 62826374) has the molecular formula C10H18F3NO3 and a molecular weight of 257.25 g/mol. Its IUPAC name is 3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid
PubChem CID62826374
Molecular FormulaC10H18F3NO3
Molecular Weight257.25 g/mol
Exact Mass257.12
IUPAC Name3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid
SMILESCCN(CCOCC(F)(F)F)C(C)CC(=O)O
InChIInChI=1S/C10H18F3NO3/c1-3-14(8(2)6-9(15)16)4-5-17-7-10(11,12)13/h8H,3-7H2,1-2H3,(H,15,16)
InChIKeyALICGWCSTQOPKD-UHFFFAOYSA-N
XLogP1.75
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 51.75
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

2-(4-(2,2,2-Trifluoroethyl)morpholin-3-yl)acetic acid hydrochloride
CID 137964431
3-(Morpholin-4-yl)butanoic acid
CID 20447262
3-(3,5-Dimethylmorpholin-4-yl)-2,3,3-trifluoro-2-methylpropanoic acid
CID 129185128
(2S)-2-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-methylamino]propanoic acid
CID 134423881
1-[(4-Ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-methylamino]cyclopropane-1-carboxylic acid
CID 145202564
2-Carboxyethyl-dimethyl-[2-(4,4,5,5,5-pentafluoropentanoyloxy)ethyl]azanium
CID 158235629
1S-carboxyethyl-N(Me)bAla(3-CF3)-OEt.1S-carboxyethyl-N(Me)bAla(3-CF3)-ol
CID 158514842
2-[2-Fluoropropyl(propan-2-yl)amino]ethyl butanoate
CID 163227519
Methyl 4-hydroxy-2-[propyl(3,3,3-trifluoropropyl)amino]butanoate;hydrochloride
CID 174688025
3-[Propan-2-yl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid
CID 54961979
3-[Ethyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]propanoic acid
CID 54961981
3-[Cyclopropyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]propanoic acid
CID 54962276

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid?
The IUPAC name of 3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid (CID 62826374) is 3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid.
What is the SMILES notation for 3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid?
The canonical SMILES for 3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid is CCN(CCOCC(F)(F)F)C(C)CC(=O)O.
What is the InChIKey of 3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid?
The InChIKey is ALICGWCSTQOPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO3/c1-3-14(8(2)6-9(15)16)4-5-17-7-10(11,12)13/h8H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid?
3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid has a molecular weight of 257.25 g/mol, XLogP of 1.75, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid is sourced from PubChem (CID 62826374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).