methyl 4-methyl-2-(2,2,2-trifluoroethylamino)pentanoate

C9H16F3NO2 — CID 60997521

IUPACmethyl 4-methyl-2-(2,2,2-trifluoroethylamino)pentanoate
SMILESCOC(=O)C(CC(C)C)NCC(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-6(2)4-7(8(14)15-3)13-5-9(10,11)12/h6-7,13H,4-5H2,1-3H3
InChIKeyFNUGEGHUHDGHJS-UHFFFAOYSA-N
MW227.23 g/mol
LogP1.73
Rot. Bonds5

About methyl 4-methyl-2-(2,2,2-trifluoroethylamino)pentanoate

methyl 4-methyl-2-(2,2,2-trifluoroethylamino)pentanoate (PubChem CID 60997521) has the molecular formula C9H16F3NO2 and a molecular weight of 227.23 g/mol. Its IUPAC name is methyl 4-methyl-2-(2,2,2-trifluoroethylamino)pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-(2,2,2-trifluoroethylamino)pentanoate
PubChem CID60997521
Molecular FormulaC9H16F3NO2
Molecular Weight227.23 g/mol
Exact Mass227.11
IUPAC Namemethyl 4-methyl-2-(2,2,2-trifluoroethylamino)pentanoate
SMILESCOC(=O)C(CC(C)C)NCC(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-6(2)4-7(8(14)15-3)13-5-9(10,11)12/h6-7,13H,4-5H2,1-3H3
InChIKeyFNUGEGHUHDGHJS-UHFFFAOYSA-N
XLogP1.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-(2,2,2-trifluoroethylamino)pentanoate?
The IUPAC name of methyl 4-methyl-2-(2,2,2-trifluoroethylamino)pentanoate (CID 60997521) is methyl 4-methyl-2-(2,2,2-trifluoroethylamino)pentanoate.
What is the SMILES notation for methyl 4-methyl-2-(2,2,2-trifluoroethylamino)pentanoate?
The canonical SMILES for methyl 4-methyl-2-(2,2,2-trifluoroethylamino)pentanoate is COC(=O)C(CC(C)C)NCC(F)(F)F.
What is the InChIKey of methyl 4-methyl-2-(2,2,2-trifluoroethylamino)pentanoate?
The InChIKey is FNUGEGHUHDGHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2/c1-6(2)4-7(8(14)15-3)13-5-9(10,11)12/h6-7,13H,4-5H2,1-3H3.
What are the key properties of methyl 4-methyl-2-(2,2,2-trifluoroethylamino)pentanoate?
methyl 4-methyl-2-(2,2,2-trifluoroethylamino)pentanoate has a molecular weight of 227.23 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-(2,2,2-trifluoroethylamino)pentanoate is sourced from PubChem (CID 60997521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).