ethyl 3-amino-4,4,4-trifluoro-3-methylbutanoate

C7H12F3NO2 — CID 88566742

IUPACethyl 3-amino-4,4,4-trifluoro-3-methylbutanoate
SMILESCCOC(=O)CC(C)(N)C(F)(F)F
InChIInChI=1S/C7H12F3NO2/c1-3-13-5(12)4-6(2,11)7(8,9)10/h3-4,11H2,1-2H3
InChIKeyORKGCECZINLLIH-UHFFFAOYSA-N
MW199.17 g/mol
LogP1.22
Rot. Bonds3

About ethyl 3-amino-4,4,4-trifluoro-3-methylbutanoate

ethyl 3-amino-4,4,4-trifluoro-3-methylbutanoate (PubChem CID 88566742) has the molecular formula C7H12F3NO2 and a molecular weight of 199.17 g/mol. Its IUPAC name is ethyl 3-amino-4,4,4-trifluoro-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 3-amino-4,4,4-trifluoro-3-methylbutanoate
PubChem CID88566742
Molecular FormulaC7H12F3NO2
Molecular Weight199.17 g/mol
Exact Mass199.08
IUPAC Nameethyl 3-amino-4,4,4-trifluoro-3-methylbutanoate
SMILESCCOC(=O)CC(C)(N)C(F)(F)F
InChIInChI=1S/C7H12F3NO2/c1-3-13-5(12)4-6(2,11)7(8,9)10/h3-4,11H2,1-2H3
InChIKeyORKGCECZINLLIH-UHFFFAOYSA-N
XLogP1.22
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4,4,4-trifluoro-3-methylbutanoate?
The IUPAC name of ethyl 3-amino-4,4,4-trifluoro-3-methylbutanoate (CID 88566742) is ethyl 3-amino-4,4,4-trifluoro-3-methylbutanoate.
What is the SMILES notation for ethyl 3-amino-4,4,4-trifluoro-3-methylbutanoate?
The canonical SMILES for ethyl 3-amino-4,4,4-trifluoro-3-methylbutanoate is CCOC(=O)CC(C)(N)C(F)(F)F.
What is the InChIKey of ethyl 3-amino-4,4,4-trifluoro-3-methylbutanoate?
The InChIKey is ORKGCECZINLLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO2/c1-3-13-5(12)4-6(2,11)7(8,9)10/h3-4,11H2,1-2H3.
What are the key properties of ethyl 3-amino-4,4,4-trifluoro-3-methylbutanoate?
ethyl 3-amino-4,4,4-trifluoro-3-methylbutanoate has a molecular weight of 199.17 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4,4,4-trifluoro-3-methylbutanoate is sourced from PubChem (CID 88566742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).