tert-butyl 5,5,5-trifluoro-2-(methylamino)-4-(trifluoromethyl)pentanoate

C11H17F6NO2 — CID 147993070

IUPACtert-butyl 5,5,5-trifluoro-2-(methylamino)-4-(trifluoromethyl)pentanoate
SMILESCNC(CC(C(F)(F)F)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C11H17F6NO2/c1-9(2,3)20-8(19)6(18-4)5-7(10(12,13)14)11(15,16)17/h6-7,18H,5H2,1-4H3
InChIKeyIVLUVTKVZSASQY-UHFFFAOYSA-N
MW309.25 g/mol
LogP3.05
Rot. Bonds4

About tert-butyl 5,5,5-trifluoro-2-(methylamino)-4-(trifluoromethyl)pentanoate

tert-butyl 5,5,5-trifluoro-2-(methylamino)-4-(trifluoromethyl)pentanoate (PubChem CID 147993070) has the molecular formula C11H17F6NO2 and a molecular weight of 309.25 g/mol. Its IUPAC name is tert-butyl 5,5,5-trifluoro-2-(methylamino)-4-(trifluoromethyl)pentanoate.

Molecular Properties

Compound Nametert-butyl 5,5,5-trifluoro-2-(methylamino)-4-(trifluoromethyl)pentanoate
PubChem CID147993070
Molecular FormulaC11H17F6NO2
Molecular Weight309.25 g/mol
Exact Mass309.12
IUPAC Nametert-butyl 5,5,5-trifluoro-2-(methylamino)-4-(trifluoromethyl)pentanoate
SMILESCNC(CC(C(F)(F)F)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C11H17F6NO2/c1-9(2,3)20-8(19)6(18-4)5-7(10(12,13)14)11(15,16)17/h6-7,18H,5H2,1-4H3
InChIKeyIVLUVTKVZSASQY-UHFFFAOYSA-N
XLogP3.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.25
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 5,5,5-trifluoro-2-(methylamino)-4-(trifluoromethyl)pentanoate 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

tert-butyl (2S)-3-hydroxy-2-(methylamino)propanoate
CID 142791609
tert-butyl 2,3-bis(methylamino)propanoate
CID 87548919
tert-butyl (2S)-2-(methylamino)pentanoate
CID 143115703
acetylene;tert-butyl 2-(methylamino)-4-oxopentanoate;ethane
CID 142026196
(4S)-4-(methylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 58427308
tert-butyl 2,6-bis(methylamino)hexanoate
CID 59397454
tert-butyl (2R)-2-hydrazinylbutanoate
CID 140972061
tert-butyl N-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]carbamate
CID 142165628
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170558282
tert-butyl 2-(ethylamino)-4-methylpentanoate
CID 142936593
tert-butyl (2R)-2-[(2,2,2-trifluoroacetyl)amino]pent-4-ynoate
CID 132992553
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 101008019

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5,5,5-trifluoro-2-(methylamino)-4-(trifluoromethyl)pentanoate?
The IUPAC name of tert-butyl 5,5,5-trifluoro-2-(methylamino)-4-(trifluoromethyl)pentanoate (CID 147993070) is tert-butyl 5,5,5-trifluoro-2-(methylamino)-4-(trifluoromethyl)pentanoate.
What is the SMILES notation for tert-butyl 5,5,5-trifluoro-2-(methylamino)-4-(trifluoromethyl)pentanoate?
The canonical SMILES for tert-butyl 5,5,5-trifluoro-2-(methylamino)-4-(trifluoromethyl)pentanoate is CNC(CC(C(F)(F)F)C(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5,5,5-trifluoro-2-(methylamino)-4-(trifluoromethyl)pentanoate?
The InChIKey is IVLUVTKVZSASQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F6NO2/c1-9(2,3)20-8(19)6(18-4)5-7(10(12,13)14)11(15,16)17/h6-7,18H,5H2,1-4H3.
What are the key properties of tert-butyl 5,5,5-trifluoro-2-(methylamino)-4-(trifluoromethyl)pentanoate?
tert-butyl 5,5,5-trifluoro-2-(methylamino)-4-(trifluoromethyl)pentanoate has a molecular weight of 309.25 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5,5,5-trifluoro-2-(methylamino)-4-(trifluoromethyl)pentanoate is sourced from PubChem (CID 147993070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).