4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid

C9H14F3NO4 — CID 43354992

IUPAC4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)CCOCC(F)(F)F
InChIInChI=1S/C9H14F3NO4/c10-9(11,12)6-17-5-3-7(14)13-4-1-2-8(15)16/h1-6H2,(H,13,14)(H,15,16)
InChIKeyKQXYREYMCNUFRI-UHFFFAOYSA-N
MW257.21 g/mol
LogP0.94
Rot. Bonds8

About 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid

4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid (PubChem CID 43354992) has the molecular formula C9H14F3NO4 and a molecular weight of 257.21 g/mol. Its IUPAC name is 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid.

Molecular Properties

Compound Name4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid
PubChem CID43354992
Molecular FormulaC9H14F3NO4
Molecular Weight257.21 g/mol
Exact Mass257.09
IUPAC Name4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)CCOCC(F)(F)F
InChIInChI=1S/C9H14F3NO4/c10-9(11,12)6-17-5-3-7(14)13-4-1-2-8(15)16/h1-6H2,(H,13,14)(H,15,16)
InChIKeyKQXYREYMCNUFRI-UHFFFAOYSA-N
XLogP0.94
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 50.94
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

N-(3-bromopropyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103208692
N-(4-iodobutyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 106846214
4,4-dimethyl-6-[3-(2,2,2-trifluoroethoxy)propanoylamino]hexanoic acid
CID 65284068
2-hydroxy-4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid
CID 107832677
8-[8-[3-[3-[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]-2-[[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-methylpropoxy]propanoylamino]octanoylamino]octanoic acid
CID 118440203
N-(5-amino-4-methylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 106152917
8-[3-[2-[2-[2-[3-[3-[3-[2-[2-[2-[3-(7-carboxyheptylamino)-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-(7-carboxyheptylamino)-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-methylpropoxy]propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]octanoic acid
CID 118440317
7-(3-propoxypropanoylamino)heptanoic acid
CID 62688600
5-[3-[2-[2-[3-(4-carboxybutanoylamino)propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid
CID 89212622
N-[2-(2-methoxyethylamino)ethyl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 113344912
3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid
CID 63834599
3-amino-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide
CID 63828602

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid?
The IUPAC name of 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid (CID 43354992) is 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid.
What is the SMILES notation for 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid?
The canonical SMILES for 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid is O=C(O)CCCNC(=O)CCOCC(F)(F)F.
What is the InChIKey of 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid?
The InChIKey is KQXYREYMCNUFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4/c10-9(11,12)6-17-5-3-7(14)13-4-1-2-8(15)16/h1-6H2,(H,13,14)(H,15,16).
What are the key properties of 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid?
4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid has a molecular weight of 257.21 g/mol, XLogP of 0.94, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid is sourced from PubChem (CID 43354992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).