2-[(2-propoxyacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid

C9H14F3NO4 — CID 107938155

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

About 2-[(2-propoxyacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(2-propoxyacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 107938155) has the molecular formula C9H14F3NO4 and a molecular weight of 257.21 g/mol. Its IUPAC name is 2-[(2-propoxyacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-propoxyacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID107938155
Molecular FormulaC9H14F3NO4
Molecular Weight257.21 g/mol
Exact Mass257.09
IUPAC Name2-[(2-propoxyacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCCOCC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C9H14F3NO4/c1-2-3-17-5-7(14)13(4-8(15)16)6-9(10,11)12/h2-6H2,1H3,(H,15,16)
InChIKeyBCQJAVOOCAZKSZ-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

N-butyl-2-propoxy-N-(2,2,2-trifluoroethyl)acetamide
CID 113227401
2-[(2-methoxyacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79261024
2-(2-aminoethoxy)-N-propyl-N-(2,2,2-trifluoroethyl)acetamide
CID 79473764
2-[2-ethoxyethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265881
2-[[2-[acetyl(methyl)amino]acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258213
2-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258337
2-[carboxymethyl-[2-[4,4,4-trifluoro-2,2-bis(2,2,2-trifluoroethyl)butoxy]acetyl]amino]acetic acid
CID 58275074
2-[(2-butoxyacetyl)-(2-methoxyethyl)amino]acetic acid
CID 119189224
N-(2-hydroxyethyl)-3-propoxy-N-(2,2,2-trifluoroethyl)propanamide
CID 107483398
N,N-dibutyl-2-propoxyacetamide
CID 48656867
2-[bis(2-methoxyethyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79263711
2-[[2-(3-methylphenoxy)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265254

Frequently Asked Questions

What is the IUPAC name of 2-[(2-propoxyacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(2-propoxyacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid (CID 107938155) is 2-[(2-propoxyacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(2-propoxyacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(2-propoxyacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid is CCCOCC(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[(2-propoxyacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is BCQJAVOOCAZKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4/c1-2-3-17-5-7(14)13(4-8(15)16)6-9(10,11)12/h2-6H2,1H3,(H,15,16).
What are the key properties of 2-[(2-propoxyacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(2-propoxyacetyl)-(2,2,2-trifluoroethyl)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-[(2-propoxyacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 107938155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).