2-(propylamino)butyl 2,2,2-trifluoroacetate

C9H16F3NO2 — CID 82532524

IUPAC2-(propylamino)butyl 2,2,2-trifluoroacetate
SMILESCCCNC(CC)COC(=O)C(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-3-5-13-7(4-2)6-15-8(14)9(10,11)12/h7,13H,3-6H2,1-2H3
InChIKeyJQMAMYBOAFAJDS-UHFFFAOYSA-N
MW227.23 g/mol
LogP1.87
Rot. Bonds6

About 2-(propylamino)butyl 2,2,2-trifluoroacetate

2-(propylamino)butyl 2,2,2-trifluoroacetate (PubChem CID 82532524) has the molecular formula C9H16F3NO2 and a molecular weight of 227.23 g/mol. Its IUPAC name is 2-(propylamino)butyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-(propylamino)butyl 2,2,2-trifluoroacetate
PubChem CID82532524
Molecular FormulaC9H16F3NO2
Molecular Weight227.23 g/mol
Exact Mass227.11
IUPAC Name2-(propylamino)butyl 2,2,2-trifluoroacetate
SMILESCCCNC(CC)COC(=O)C(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-3-5-13-7(4-2)6-15-8(14)9(10,11)12/h7,13H,3-6H2,1-2H3
InChIKeyJQMAMYBOAFAJDS-UHFFFAOYSA-N
XLogP1.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methylbutylamino)butyl 2,2,2-trifluoroacetate
CID 82531905
[(2S)-2-[2-[[(2S)-1-(2,2-dimethylpropanoyloxy)butan-2-yl]amino]ethylamino]butyl] 2,2-dimethylpropanoate
CID 171348747
2-(2,2,2-trifluoroacetyl)oxybutyl 2,2,2-trifluoroacetate
CID 14535336
1-ethoxy-N-propylbutan-2-amine
CID 62040391
ethyl 2,3,4,5-tetrakis[(2,2,2-trifluoroacetyl)oxy]pentanoate
CID 91695330
methyl 2-(propylamino)-3-(1,1,1-trifluoropropan-2-yloxy)propanoate
CID 66277657
1-(2-methylpropoxy)-N-propylbutan-2-amine
CID 62041041
[(2R)-2-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate
CID 14535341
2-(ethylamino)butyl acetate
CID 171564336
1-fluoropropyl 2,2,2-trifluoroacetate
CID 151523530
(2,2,2-trifluoroacetyl) 2-ethyl-3,3-dimethylbutanoate
CID 174871940
2-carbamoylnonyl 2,2,2-trifluoroacetate
CID 175385000

Frequently Asked Questions

What is the IUPAC name of 2-(propylamino)butyl 2,2,2-trifluoroacetate?
The IUPAC name of 2-(propylamino)butyl 2,2,2-trifluoroacetate (CID 82532524) is 2-(propylamino)butyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2-(propylamino)butyl 2,2,2-trifluoroacetate?
The canonical SMILES for 2-(propylamino)butyl 2,2,2-trifluoroacetate is CCCNC(CC)COC(=O)C(F)(F)F.
What is the InChIKey of 2-(propylamino)butyl 2,2,2-trifluoroacetate?
The InChIKey is JQMAMYBOAFAJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2/c1-3-5-13-7(4-2)6-15-8(14)9(10,11)12/h7,13H,3-6H2,1-2H3.
What are the key properties of 2-(propylamino)butyl 2,2,2-trifluoroacetate?
2-(propylamino)butyl 2,2,2-trifluoroacetate has a molecular weight of 227.23 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propylamino)butyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 82532524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).