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

C8H14F3NO2 — CID 79040726

IUPACmethyl 2-(4,4,4-trifluorobutylamino)propanoate
SMILESCOC(=O)C(C)NCCCC(F)(F)F
InChIInChI=1S/C8H14F3NO2/c1-6(7(13)14-2)12-5-3-4-8(9,10)11/h6,12H,3-5H2,1-2H3
InChIKeyIORLAAJDIOOUGM-UHFFFAOYSA-N
MW213.20 g/mol
LogP1.48
Rot. Bonds5

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

methyl 2-(4,4,4-trifluorobutylamino)propanoate (PubChem CID 79040726) has the molecular formula C8H14F3NO2 and a molecular weight of 213.20 g/mol. Its IUPAC name is methyl 2-(4,4,4-trifluorobutylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-(4,4,4-trifluorobutylamino)propanoate
PubChem CID79040726
Molecular FormulaC8H14F3NO2
Molecular Weight213.20 g/mol
Exact Mass213.10
IUPAC Namemethyl 2-(4,4,4-trifluorobutylamino)propanoate
SMILESCOC(=O)C(C)NCCCC(F)(F)F
InChIInChI=1S/C8H14F3NO2/c1-6(7(13)14-2)12-5-3-4-8(9,10)11/h6,12H,3-5H2,1-2H3
InChIKeyIORLAAJDIOOUGM-UHFFFAOYSA-N
XLogP1.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4,4,4-trifluorobutylamino)propanoate?
The IUPAC name of methyl 2-(4,4,4-trifluorobutylamino)propanoate (CID 79040726) is methyl 2-(4,4,4-trifluorobutylamino)propanoate.
What is the SMILES notation for methyl 2-(4,4,4-trifluorobutylamino)propanoate?
The canonical SMILES for methyl 2-(4,4,4-trifluorobutylamino)propanoate is COC(=O)C(C)NCCCC(F)(F)F.
What is the InChIKey of methyl 2-(4,4,4-trifluorobutylamino)propanoate?
The InChIKey is IORLAAJDIOOUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO2/c1-6(7(13)14-2)12-5-3-4-8(9,10)11/h6,12H,3-5H2,1-2H3.
What are the key properties of methyl 2-(4,4,4-trifluorobutylamino)propanoate?
methyl 2-(4,4,4-trifluorobutylamino)propanoate has a molecular weight of 213.20 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,4,4-trifluorobutylamino)propanoate is sourced from PubChem (CID 79040726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).