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

C8H14F3NO2 — CID 115513560

IUPACethyl 2-(4,4,4-trifluorobutylamino)acetate
SMILESCCOC(=O)CNCCCC(F)(F)F
InChIInChI=1S/C8H14F3NO2/c1-2-14-7(13)6-12-5-3-4-8(9,10)11/h12H,2-6H2,1H3
InChIKeyRBVCMADPAZASKS-UHFFFAOYSA-N
MW213.20 g/mol
LogP1.48
Rot. Bonds6

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

ethyl 2-(4,4,4-trifluorobutylamino)acetate (PubChem CID 115513560) has the molecular formula C8H14F3NO2 and a molecular weight of 213.20 g/mol. Its IUPAC name is ethyl 2-(4,4,4-trifluorobutylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(4,4,4-trifluorobutylamino)acetate
PubChem CID115513560
Molecular FormulaC8H14F3NO2
Molecular Weight213.20 g/mol
Exact Mass213.10
IUPAC Nameethyl 2-(4,4,4-trifluorobutylamino)acetate
SMILESCCOC(=O)CNCCCC(F)(F)F
InChIInChI=1S/C8H14F3NO2/c1-2-14-7(13)6-12-5-3-4-8(9,10)11/h12H,2-6H2,1H3
InChIKeyRBVCMADPAZASKS-UHFFFAOYSA-N
XLogP1.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 51.48
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

tert-butyl 2-(4,4,4-trifluorobutylamino)acetate
CID 58330495
ethyl 6-(5,5,5-trifluoropentylamino)hexanoate
CID 115518858
ethyl 2-(3,3,3-trifluoropropylcarbamoylamino)acetate
CID 60969883
ethyl 2-(2-aminoethylamino)acetate;dihydrochloride
CID 74889816
ethyl N-(4,4,4-trifluorobutyl)carbamate
CID 79039127
ethyl 2-(5-sulfanylpentylamino)acetate
CID 142399434
ethyl 2-(4,4,4-trifluorobutylamino)propanoate
CID 79040997
ethyl 2-(hex-5-enylamino)acetate
CID 10867857
ethane;ethyl 2-(5-sulfanylpentylamino)acetate
CID 142399433
ethyl 2-(2-chloroethylamino)acetate
CID 55302202
ethyl 2-(4,4-diethoxybutylamino)acetate
CID 119084301
ethyl 2-(4-propan-2-yloxybutylamino)acetate
CID 107095428

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,4,4-trifluorobutylamino)acetate?
The IUPAC name of ethyl 2-(4,4,4-trifluorobutylamino)acetate (CID 115513560) is ethyl 2-(4,4,4-trifluorobutylamino)acetate.
What is the SMILES notation for ethyl 2-(4,4,4-trifluorobutylamino)acetate?
The canonical SMILES for ethyl 2-(4,4,4-trifluorobutylamino)acetate is CCOC(=O)CNCCCC(F)(F)F.
What is the InChIKey of ethyl 2-(4,4,4-trifluorobutylamino)acetate?
The InChIKey is RBVCMADPAZASKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO2/c1-2-14-7(13)6-12-5-3-4-8(9,10)11/h12H,2-6H2,1H3.
What are the key properties of ethyl 2-(4,4,4-trifluorobutylamino)acetate?
ethyl 2-(4,4,4-trifluorobutylamino)acetate has a molecular weight of 213.20 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,4,4-trifluorobutylamino)acetate is sourced from PubChem (CID 115513560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).