methyl 3-(2,2,2-trifluoroethylamino)butanoate

C7H12F3NO2 — CID 43536808

IUPACmethyl 3-(2,2,2-trifluoroethylamino)butanoate
SMILESCOC(=O)CC(C)NCC(F)(F)F
InChIInChI=1S/C7H12F3NO2/c1-5(3-6(12)13-2)11-4-7(8,9)10/h5,11H,3-4H2,1-2H3
InChIKeyQVQQNTGQYRSGIB-UHFFFAOYSA-N
MW199.17 g/mol
LogP1.09
Rot. Bonds4

About methyl 3-(2,2,2-trifluoroethylamino)butanoate

methyl 3-(2,2,2-trifluoroethylamino)butanoate (PubChem CID 43536808) has the molecular formula C7H12F3NO2 and a molecular weight of 199.17 g/mol. Its IUPAC name is methyl 3-(2,2,2-trifluoroethylamino)butanoate.

Molecular Properties

Compound Namemethyl 3-(2,2,2-trifluoroethylamino)butanoate
PubChem CID43536808
Molecular FormulaC7H12F3NO2
Molecular Weight199.17 g/mol
Exact Mass199.08
IUPAC Namemethyl 3-(2,2,2-trifluoroethylamino)butanoate
SMILESCOC(=O)CC(C)NCC(F)(F)F
InChIInChI=1S/C7H12F3NO2/c1-5(3-6(12)13-2)11-4-7(8,9)10/h5,11H,3-4H2,1-2H3
InChIKeyQVQQNTGQYRSGIB-UHFFFAOYSA-N
XLogP1.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 3-(2,2,2-trifluoroethylamino)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,2,2-trifluoroethylamino)butanoate?
The IUPAC name of methyl 3-(2,2,2-trifluoroethylamino)butanoate (CID 43536808) is methyl 3-(2,2,2-trifluoroethylamino)butanoate.
What is the SMILES notation for methyl 3-(2,2,2-trifluoroethylamino)butanoate?
The canonical SMILES for methyl 3-(2,2,2-trifluoroethylamino)butanoate is COC(=O)CC(C)NCC(F)(F)F.
What is the InChIKey of methyl 3-(2,2,2-trifluoroethylamino)butanoate?
The InChIKey is QVQQNTGQYRSGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO2/c1-5(3-6(12)13-2)11-4-7(8,9)10/h5,11H,3-4H2,1-2H3.
What are the key properties of methyl 3-(2,2,2-trifluoroethylamino)butanoate?
methyl 3-(2,2,2-trifluoroethylamino)butanoate has a molecular weight of 199.17 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,2,2-trifluoroethylamino)butanoate is sourced from PubChem (CID 43536808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).