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

C9H14F3NO4 — CID 54901511

IUPAC2-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)CCOCC(F)(F)F
InChIInChI=1S/C9H14F3NO4/c1-2-13(5-8(15)16)7(14)3-4-17-6-9(10,11)12/h2-6H2,1H3,(H,15,16)
InChIKeyLTKKAHIWPKXHTA-UHFFFAOYSA-N
MW257.21 g/mol
LogP0.89
Rot. Bonds7

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

2-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetic acid (PubChem CID 54901511) has the molecular formula C9H14F3NO4 and a molecular weight of 257.21 g/mol. Its IUPAC name is 2-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetic acid
PubChem CID54901511
Molecular FormulaC9H14F3NO4
Molecular Weight257.21 g/mol
Exact Mass257.09
IUPAC Name2-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)CCOCC(F)(F)F
InChIInChI=1S/C9H14F3NO4/c1-2-13(5-8(15)16)7(14)3-4-17-6-9(10,11)12/h2-6H2,1H3,(H,15,16)
InChIKeyLTKKAHIWPKXHTA-UHFFFAOYSA-N
XLogP0.89
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 50.89
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

Sarcosine, n-pentafluoropropionyl-, propyl ester
CID 91730517
2-[(2-Ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]acetic acid
CID 22089272
Carboxymethyl-dimethyl-[3-(2,2,2-trifluoroacetyl)oxypropyl]azanium
CID 130266652
Carboxymethyl-dimethyl-[3-(2,2,3,3,3-pentafluoropropanoyloxy)propyl]azanium
CID 130266725
Methyl 3-[ethyl(2-methoxyethyl)amino]-2,2-difluoro-3-oxopropanoate
CID 142304070
3-[(2-Ethoxy-2-oxoacetyl)-(2,2,2-trifluoroethyl)amino]propanoic acid
CID 155340816
2-[5,5-Dimethyl-4-oxo-2,2-bis(trifluoromethyl)-1,3-oxazinan-3-yl]acetic acid
CID 156445548
2-[3-(2,2,2-Trifluoroethoxy)propanoylamino]acetic acid
CID 43354393
2-[3-(2,2,2-Trifluoroethoxy)propanoylamino]propanoic acid
CID 43355255
2-[Methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetic acid
CID 43356205
Methyl 2-[methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetate
CID 43423880
2-[4-[3-(2,2,2-Trifluoroethoxy)propanoyl]piperazin-1-yl]acetic acid
CID 43521264

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetic acid (CID 54901511) is 2-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetic acid is CCN(CC(=O)O)C(=O)CCOCC(F)(F)F.
What is the InChIKey of 2-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetic acid?
The InChIKey is LTKKAHIWPKXHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4/c1-2-13(5-8(15)16)7(14)3-4-17-6-9(10,11)12/h2-6H2,1H3,(H,15,16).
What are the key properties of 2-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetic acid?
2-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetic acid has a molecular weight of 257.21 g/mol, XLogP of 0.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetic acid is sourced from PubChem (CID 54901511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).