2-(3-methylbutylamino)butyl 2,2,2-trifluoroacetate

C11H20F3NO2 — CID 82531905

IUPAC2-(3-methylbutylamino)butyl 2,2,2-trifluoroacetate
SMILESCCC(COC(=O)C(F)(F)F)NCCC(C)C
InChIInChI=1S/C11H20F3NO2/c1-4-9(15-6-5-8(2)3)7-17-10(16)11(12,13)14/h8-9,15H,4-7H2,1-3H3
InChIKeyPWPDJQDOMJIMEO-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.51
Rot. Bonds7

About 2-(3-methylbutylamino)butyl 2,2,2-trifluoroacetate

2-(3-methylbutylamino)butyl 2,2,2-trifluoroacetate (PubChem CID 82531905) has the molecular formula C11H20F3NO2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 2-(3-methylbutylamino)butyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-(3-methylbutylamino)butyl 2,2,2-trifluoroacetate
PubChem CID82531905
Molecular FormulaC11H20F3NO2
Molecular Weight255.28 g/mol
Exact Mass255.14
IUPAC Name2-(3-methylbutylamino)butyl 2,2,2-trifluoroacetate
SMILESCCC(COC(=O)C(F)(F)F)NCCC(C)C
InChIInChI=1S/C11H20F3NO2/c1-4-9(15-6-5-8(2)3)7-17-10(16)11(12,13)14/h8-9,15H,4-7H2,1-3H3
InChIKeyPWPDJQDOMJIMEO-UHFFFAOYSA-N
XLogP2.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(propylamino)butyl 2,2,2-trifluoroacetate
CID 82532524
[(2S)-2-[2-[[(2S)-1-(2,2-dimethylpropanoyloxy)butan-2-yl]amino]ethylamino]butyl] 2,2-dimethylpropanoate
CID 171348747
3-(3-methylbutylamino)propyl 2,2,2-trifluoroacetate
CID 82531989
2-(2,2,2-trifluoroacetyl)oxybutyl 2,2,2-trifluoroacetate
CID 14535336
[(2R)-2-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate
CID 14535341
2-(ethylamino)butyl acetate
CID 171564336
[4-(methylamino)pentanoylamino] 2,2,2-trifluoroacetate
CID 174924702
N-(3-methylbutyl)-2-(pentan-3-ylamino)acetamide
CID 60672078
2-(3-methylbutylamino)propane-1,3-diol
CID 22723330
ethyl 2,3,4,5-tetrakis[(2,2,2-trifluoroacetyl)oxy]pentanoate
CID 91695330
1-fluoropropyl 2,2,2-trifluoroacetate
CID 151523530
2-(3-methylbutylamino)propanamide
CID 43086017

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutylamino)butyl 2,2,2-trifluoroacetate?
The IUPAC name of 2-(3-methylbutylamino)butyl 2,2,2-trifluoroacetate (CID 82531905) is 2-(3-methylbutylamino)butyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2-(3-methylbutylamino)butyl 2,2,2-trifluoroacetate?
The canonical SMILES for 2-(3-methylbutylamino)butyl 2,2,2-trifluoroacetate is CCC(COC(=O)C(F)(F)F)NCCC(C)C.
What is the InChIKey of 2-(3-methylbutylamino)butyl 2,2,2-trifluoroacetate?
The InChIKey is PWPDJQDOMJIMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3NO2/c1-4-9(15-6-5-8(2)3)7-17-10(16)11(12,13)14/h8-9,15H,4-7H2,1-3H3.
What are the key properties of 2-(3-methylbutylamino)butyl 2,2,2-trifluoroacetate?
2-(3-methylbutylamino)butyl 2,2,2-trifluoroacetate has a molecular weight of 255.28 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutylamino)butyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 82531905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).