ethyl 2-(4,4,4-trifluorobutylcarbamoylamino)acetate

C9H15F3N2O3 — CID 79039924

IUPACethyl 2-(4,4,4-trifluorobutylcarbamoylamino)acetate
SMILESCCOC(=O)CNC(=O)NCCCC(F)(F)F
InChIInChI=1S/C9H15F3N2O3/c1-2-17-7(15)6-14-8(16)13-5-3-4-9(10,11)12/h2-6H2,1H3,(H2,13,14,16)
InChIKeyDKCDHLWEAISXRR-UHFFFAOYSA-N
MW256.22 g/mol
LogP1.19
Rot. Bonds6

About ethyl 2-(4,4,4-trifluorobutylcarbamoylamino)acetate

ethyl 2-(4,4,4-trifluorobutylcarbamoylamino)acetate (PubChem CID 79039924) has the molecular formula C9H15F3N2O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is ethyl 2-(4,4,4-trifluorobutylcarbamoylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(4,4,4-trifluorobutylcarbamoylamino)acetate
PubChem CID79039924
Molecular FormulaC9H15F3N2O3
Molecular Weight256.22 g/mol
Exact Mass256.10
IUPAC Nameethyl 2-(4,4,4-trifluorobutylcarbamoylamino)acetate
SMILESCCOC(=O)CNC(=O)NCCCC(F)(F)F
InChIInChI=1S/C9H15F3N2O3/c1-2-17-7(15)6-14-8(16)13-5-3-4-9(10,11)12/h2-6H2,1H3,(H2,13,14,16)
InChIKeyDKCDHLWEAISXRR-UHFFFAOYSA-N
XLogP1.19
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 51.19
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,4,4-trifluorobutylcarbamoylamino)acetate?
The IUPAC name of ethyl 2-(4,4,4-trifluorobutylcarbamoylamino)acetate (CID 79039924) is ethyl 2-(4,4,4-trifluorobutylcarbamoylamino)acetate.
What is the SMILES notation for ethyl 2-(4,4,4-trifluorobutylcarbamoylamino)acetate?
The canonical SMILES for ethyl 2-(4,4,4-trifluorobutylcarbamoylamino)acetate is CCOC(=O)CNC(=O)NCCCC(F)(F)F.
What is the InChIKey of ethyl 2-(4,4,4-trifluorobutylcarbamoylamino)acetate?
The InChIKey is DKCDHLWEAISXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O3/c1-2-17-7(15)6-14-8(16)13-5-3-4-9(10,11)12/h2-6H2,1H3,(H2,13,14,16).
What are the key properties of ethyl 2-(4,4,4-trifluorobutylcarbamoylamino)acetate?
ethyl 2-(4,4,4-trifluorobutylcarbamoylamino)acetate has a molecular weight of 256.22 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,4,4-trifluorobutylcarbamoylamino)acetate is sourced from PubChem (CID 79039924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).