methyl (2S)-3-methyl-2-[methyl(2,2,2-trifluoroethyl)amino]butanoate

C9H16F3NO2 — CID 163557686

IUPACmethyl (2S)-3-methyl-2-[methyl(2,2,2-trifluoroethyl)amino]butanoate
SMILESCOC(=O)[C@H](C(C)C)N(C)CC(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-6(2)7(8(14)15-4)13(3)5-9(10,11)12/h6-7H,5H2,1-4H3/t7-/m0/s1
InChIKeyFONIIFDIJBIYEI-ZETCQYMHSA-N
MW227.23 g/mol
LogP1.68
Rot. Bonds4

About methyl (2S)-3-methyl-2-[methyl(2,2,2-trifluoroethyl)amino]butanoate

methyl (2S)-3-methyl-2-[methyl(2,2,2-trifluoroethyl)amino]butanoate (PubChem CID 163557686) has the molecular formula C9H16F3NO2 and a molecular weight of 227.23 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[methyl(2,2,2-trifluoroethyl)amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[methyl(2,2,2-trifluoroethyl)amino]butanoate
PubChem CID163557686
Molecular FormulaC9H16F3NO2
Molecular Weight227.23 g/mol
Exact Mass227.11
IUPAC Namemethyl (2S)-3-methyl-2-[methyl(2,2,2-trifluoroethyl)amino]butanoate
SMILESCOC(=O)[C@H](C(C)C)N(C)CC(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-6(2)7(8(14)15-4)13(3)5-9(10,11)12/h6-7H,5H2,1-4H3/t7-/m0/s1
InChIKeyFONIIFDIJBIYEI-ZETCQYMHSA-N
XLogP1.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (2S)-3-methyl-2-[methyl(2,2,2-trifluoroethyl)amino]butanoate with MolForge

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

Launch Full Analysis

Related Compounds

Methyl 2-[methyl(prop-2-ynyl)amino]-2-(trifluoromethyl)pent-4-ynoate
CID 135038068
methyl (2S)-2-(dimethylamino)-3-methylbutanoate
CID 14498343
(2S)-2-[bis(2-fluoroethyl)amino]-3-methylbutanoic acid
CID 54143768
Methyl 3,3-dimethyl-2-(2,2,2-trifluoroethylamino)butanoate
CID 61325175
2-[Bis(2-fluoroethyl)amino]-3-methylbutanoic acid
CID 76106701
methyl (2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylamino)butanoate
CID 90433862
2-Morpholin-4-ylbutyl 4,4,4-trifluoro-3-(trifluoromethyl)butanoate
CID 138480556
Methyl 2-(dimethylamino)-3-methylbutanoate
CID 14498342
Methyl 3-methyl-2-[(2,2,2-trifluoroethyl)amino]butanoate
CID 43452296
Methyl 3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoate
CID 54961646
3-Methyl-2-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 60891954
Methyl 2-(2,2-difluoroethylamino)-3-methylbutanoate
CID 60922927

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[methyl(2,2,2-trifluoroethyl)amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[methyl(2,2,2-trifluoroethyl)amino]butanoate (CID 163557686) is methyl (2S)-3-methyl-2-[methyl(2,2,2-trifluoroethyl)amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[methyl(2,2,2-trifluoroethyl)amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[methyl(2,2,2-trifluoroethyl)amino]butanoate is COC(=O)[C@H](C(C)C)N(C)CC(F)(F)F.
What is the InChIKey of methyl (2S)-3-methyl-2-[methyl(2,2,2-trifluoroethyl)amino]butanoate?
The InChIKey is FONIIFDIJBIYEI-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H16F3NO2/c1-6(2)7(8(14)15-4)13(3)5-9(10,11)12/h6-7H,5H2,1-4H3/t7-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[methyl(2,2,2-trifluoroethyl)amino]butanoate?
methyl (2S)-3-methyl-2-[methyl(2,2,2-trifluoroethyl)amino]butanoate has a molecular weight of 227.23 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[methyl(2,2,2-trifluoroethyl)amino]butanoate is sourced from PubChem (CID 163557686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).