ethyl 4,4,4-trifluoro-2-(propan-2-ylamino)butanoate

C9H16F3NO2 — CID 87277308

IUPACethyl 4,4,4-trifluoro-2-(propan-2-ylamino)butanoate
SMILESCCOC(=O)C(CC(F)(F)F)NC(C)C
InChIInChI=1S/C9H16F3NO2/c1-4-15-8(14)7(13-6(2)3)5-9(10,11)12/h6-7,13H,4-5H2,1-3H3
InChIKeyILTVXNPQMFODKA-UHFFFAOYSA-N
MW227.23 g/mol
LogP1.87
Rot. Bonds5

About ethyl 4,4,4-trifluoro-2-(propan-2-ylamino)butanoate

ethyl 4,4,4-trifluoro-2-(propan-2-ylamino)butanoate (PubChem CID 87277308) has the molecular formula C9H16F3NO2 and a molecular weight of 227.23 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-2-(propan-2-ylamino)butanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-2-(propan-2-ylamino)butanoate
PubChem CID87277308
Molecular FormulaC9H16F3NO2
Molecular Weight227.23 g/mol
Exact Mass227.11
IUPAC Nameethyl 4,4,4-trifluoro-2-(propan-2-ylamino)butanoate
SMILESCCOC(=O)C(CC(F)(F)F)NC(C)C
InChIInChI=1S/C9H16F3NO2/c1-4-15-8(14)7(13-6(2)3)5-9(10,11)12/h6-7,13H,4-5H2,1-3H3
InChIKeyILTVXNPQMFODKA-UHFFFAOYSA-N
XLogP1.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-2-(propan-2-ylamino)butanoate?
The IUPAC name of ethyl 4,4,4-trifluoro-2-(propan-2-ylamino)butanoate (CID 87277308) is ethyl 4,4,4-trifluoro-2-(propan-2-ylamino)butanoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-2-(propan-2-ylamino)butanoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-2-(propan-2-ylamino)butanoate is CCOC(=O)C(CC(F)(F)F)NC(C)C.
What is the InChIKey of ethyl 4,4,4-trifluoro-2-(propan-2-ylamino)butanoate?
The InChIKey is ILTVXNPQMFODKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2/c1-4-15-8(14)7(13-6(2)3)5-9(10,11)12/h6-7,13H,4-5H2,1-3H3.
What are the key properties of ethyl 4,4,4-trifluoro-2-(propan-2-ylamino)butanoate?
ethyl 4,4,4-trifluoro-2-(propan-2-ylamino)butanoate has a molecular weight of 227.23 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-2-(propan-2-ylamino)butanoate is sourced from PubChem (CID 87277308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).