2-ethyl-2-[[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]methyl]butanoic acid

C12H21F3N2O4 — CID 115431187

IUPAC2-ethyl-2-[[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]methyl]butanoic acid
SMILESCCC(CC)(CNC(=O)NCCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C12H21F3N2O4/c1-3-11(4-2,9(18)19)7-17-10(20)16-5-6-21-8-12(13,14)15/h3-8H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyKVYFHTLIFBZAHS-UHFFFAOYSA-N
MW314.30 g/mol
LogP1.76
Rot. Bonds9

About 2-ethyl-2-[[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]methyl]butanoic acid

2-ethyl-2-[[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]methyl]butanoic acid (PubChem CID 115431187) has the molecular formula C12H21F3N2O4 and a molecular weight of 314.30 g/mol. Its IUPAC name is 2-ethyl-2-[[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]methyl]butanoic acid
PubChem CID115431187
Molecular FormulaC12H21F3N2O4
Molecular Weight314.30 g/mol
Exact Mass314.15
IUPAC Name2-ethyl-2-[[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]methyl]butanoic acid
SMILESCCC(CC)(CNC(=O)NCCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C12H21F3N2O4/c1-3-11(4-2,9(18)19)7-17-10(20)16-5-6-21-8-12(13,14)15/h3-8H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyKVYFHTLIFBZAHS-UHFFFAOYSA-N
XLogP1.76
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]methyl]butanoic acid (CID 115431187) is 2-ethyl-2-[[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]methyl]butanoic acid is CCC(CC)(CNC(=O)NCCOCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]methyl]butanoic acid?
The InChIKey is KVYFHTLIFBZAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O4/c1-3-11(4-2,9(18)19)7-17-10(20)16-5-6-21-8-12(13,14)15/h3-8H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-ethyl-2-[[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]methyl]butanoic acid?
2-ethyl-2-[[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]methyl]butanoic acid has a molecular weight of 314.30 g/mol, XLogP of 1.76, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]methyl]butanoic acid is sourced from PubChem (CID 115431187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).