methyl (2R)-2-[benzyl(methyl)amino]-4,4,4-trifluorobutanoate

C13H16F3NO2 — CID 15487552

IUPACmethyl (2R)-2-[benzyl(methyl)amino]-4,4,4-trifluorobutanoate
SMILESCOC(=O)[C@@H](CC(F)(F)F)N(C)Cc1ccccc1
InChIInChI=1S/C13H16F3NO2/c1-17(9-10-6-4-3-5-7-10)11(12(18)19-2)8-13(14,15)16/h3-7,11H,8-9H2,1-2H3/t11-/m1/s1
InChIKeyKHWQRLZDVTZAPH-LLVKDONJSA-N
MW275.27 g/mol
LogP2.61
Rot. Bonds5

About methyl (2R)-2-[benzyl(methyl)amino]-4,4,4-trifluorobutanoate

methyl (2R)-2-[benzyl(methyl)amino]-4,4,4-trifluorobutanoate (PubChem CID 15487552) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is methyl (2R)-2-[benzyl(methyl)amino]-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[benzyl(methyl)amino]-4,4,4-trifluorobutanoate
PubChem CID15487552
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Namemethyl (2R)-2-[benzyl(methyl)amino]-4,4,4-trifluorobutanoate
SMILESCOC(=O)[C@@H](CC(F)(F)F)N(C)Cc1ccccc1
InChIInChI=1S/C13H16F3NO2/c1-17(9-10-6-4-3-5-7-10)11(12(18)19-2)8-13(14,15)16/h3-7,11H,8-9H2,1-2H3/t11-/m1/s1
InChIKeyKHWQRLZDVTZAPH-LLVKDONJSA-N
XLogP2.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (2R)-2-[benzyl(methyl)amino]-4,4,4-trifluorobutanoate 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 (2R)-2-[benzyl(methyl)amino]-4,4,4-trifluorobutanoate?
The IUPAC name of methyl (2R)-2-[benzyl(methyl)amino]-4,4,4-trifluorobutanoate (CID 15487552) is methyl (2R)-2-[benzyl(methyl)amino]-4,4,4-trifluorobutanoate.
What is the SMILES notation for methyl (2R)-2-[benzyl(methyl)amino]-4,4,4-trifluorobutanoate?
The canonical SMILES for methyl (2R)-2-[benzyl(methyl)amino]-4,4,4-trifluorobutanoate is COC(=O)[C@@H](CC(F)(F)F)N(C)Cc1ccccc1.
What is the InChIKey of methyl (2R)-2-[benzyl(methyl)amino]-4,4,4-trifluorobutanoate?
The InChIKey is KHWQRLZDVTZAPH-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-17(9-10-6-4-3-5-7-10)11(12(18)19-2)8-13(14,15)16/h3-7,11H,8-9H2,1-2H3/t11-/m1/s1.
What are the key properties of methyl (2R)-2-[benzyl(methyl)amino]-4,4,4-trifluorobutanoate?
methyl (2R)-2-[benzyl(methyl)amino]-4,4,4-trifluorobutanoate has a molecular weight of 275.27 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[benzyl(methyl)amino]-4,4,4-trifluorobutanoate is sourced from PubChem (CID 15487552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).