methyl 4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(propylamino)butanoate

C12H23F3N2O2 — CID 55145468

IUPACmethyl 4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(propylamino)butanoate
SMILESCCCNC(CCN(CC)CC(F)(F)F)C(=O)OC
InChIInChI=1S/C12H23F3N2O2/c1-4-7-16-10(11(18)19-3)6-8-17(5-2)9-12(13,14)15/h10,16H,4-9H2,1-3H3
InChIKeyCDFWFIVIGRRGCI-UHFFFAOYSA-N
MW284.32 g/mol
LogP1.80
Rot. Bonds9

About methyl 4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(propylamino)butanoate

methyl 4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(propylamino)butanoate (PubChem CID 55145468) has the molecular formula C12H23F3N2O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is methyl 4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(propylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(propylamino)butanoate
PubChem CID55145468
Molecular FormulaC12H23F3N2O2
Molecular Weight284.32 g/mol
Exact Mass284.17
IUPAC Namemethyl 4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(propylamino)butanoate
SMILESCCCNC(CCN(CC)CC(F)(F)F)C(=O)OC
InChIInChI=1S/C12H23F3N2O2/c1-4-7-16-10(11(18)19-3)6-8-17(5-2)9-12(13,14)15/h10,16H,4-9H2,1-3H3
InChIKeyCDFWFIVIGRRGCI-UHFFFAOYSA-N
XLogP1.80
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(propylamino)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 4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(propylamino)butanoate?
The IUPAC name of methyl 4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(propylamino)butanoate (CID 55145468) is methyl 4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(propylamino)butanoate.
What is the SMILES notation for methyl 4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(propylamino)butanoate?
The canonical SMILES for methyl 4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(propylamino)butanoate is CCCNC(CCN(CC)CC(F)(F)F)C(=O)OC.
What is the InChIKey of methyl 4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(propylamino)butanoate?
The InChIKey is CDFWFIVIGRRGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N2O2/c1-4-7-16-10(11(18)19-3)6-8-17(5-2)9-12(13,14)15/h10,16H,4-9H2,1-3H3.
What are the key properties of methyl 4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(propylamino)butanoate?
methyl 4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(propylamino)butanoate has a molecular weight of 284.32 g/mol, XLogP of 1.80, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(propylamino)butanoate is sourced from PubChem (CID 55145468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).