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

C9H16F3NO2 — CID 79040997

IUPACethyl 2-(4,4,4-trifluorobutylamino)propanoate
SMILESCCOC(=O)C(C)NCCCC(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-3-15-8(14)7(2)13-6-4-5-9(10,11)12/h7,13H,3-6H2,1-2H3
InChIKeyMTKXKNSTOZVENM-UHFFFAOYSA-N
MW227.23 g/mol
LogP1.87
Rot. Bonds6

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

ethyl 2-(4,4,4-trifluorobutylamino)propanoate (PubChem CID 79040997) has the molecular formula C9H16F3NO2 and a molecular weight of 227.23 g/mol. Its IUPAC name is ethyl 2-(4,4,4-trifluorobutylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-(4,4,4-trifluorobutylamino)propanoate
PubChem CID79040997
Molecular FormulaC9H16F3NO2
Molecular Weight227.23 g/mol
Exact Mass227.11
IUPAC Nameethyl 2-(4,4,4-trifluorobutylamino)propanoate
SMILESCCOC(=O)C(C)NCCCC(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-3-15-8(14)7(2)13-6-4-5-9(10,11)12/h7,13H,3-6H2,1-2H3
InChIKeyMTKXKNSTOZVENM-UHFFFAOYSA-N
XLogP1.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 51.87
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

2-(4,4,4-trifluorobutylamino)propanamide
CID 115513545
ethyl 2-(heptylamino)propanoate
CID 61498650
ethyl 2-(hexylamino)propanoate
CID 13388952
ethyl 2-(5,5,5-trifluoropentylamino)pentanoate
CID 115496244
ethyl (2R)-2-(3-chloropropylamino)propanoate
CID 58382925
methyl 2-(3,3,3-trifluoropropylamino)propanoate
CID 63226175
ethyl N-(4,4,4-trifluorobutyl)carbamate
CID 79039127
ethyl 2-[[4-(methylamino)-4-oxobutyl]amino]propanoate
CID 63890128
5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]pentanoic acid
CID 87941374
ethyl 2-(pent-4-ynylamino)propanoate
CID 115664090
ethyl 2-(2,2,3,3-tetrafluoropropylamino)propanoate
CID 106291309
ethyl 2-(4,4,4-trifluorobutylamino)acetate
CID 115513560

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,4,4-trifluorobutylamino)propanoate?
The IUPAC name of ethyl 2-(4,4,4-trifluorobutylamino)propanoate (CID 79040997) is ethyl 2-(4,4,4-trifluorobutylamino)propanoate.
What is the SMILES notation for ethyl 2-(4,4,4-trifluorobutylamino)propanoate?
The canonical SMILES for ethyl 2-(4,4,4-trifluorobutylamino)propanoate is CCOC(=O)C(C)NCCCC(F)(F)F.
What is the InChIKey of ethyl 2-(4,4,4-trifluorobutylamino)propanoate?
The InChIKey is MTKXKNSTOZVENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2/c1-3-15-8(14)7(2)13-6-4-5-9(10,11)12/h7,13H,3-6H2,1-2H3.
What are the key properties of ethyl 2-(4,4,4-trifluorobutylamino)propanoate?
ethyl 2-(4,4,4-trifluorobutylamino)propanoate has a molecular weight of 227.23 g/mol, XLogP of 1.87, 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)propanoate is sourced from PubChem (CID 79040997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).