methyl 3-ethyl-2-(2,2,2-trifluoroethylamino)pentanoate

C10H18F3NO2 — CID 61318713

IUPACmethyl 3-ethyl-2-(2,2,2-trifluoroethylamino)pentanoate
SMILESCCC(CC)C(NCC(F)(F)F)C(=O)OC
InChIInChI=1S/C10H18F3NO2/c1-4-7(5-2)8(9(15)16-3)14-6-10(11,12)13/h7-8,14H,4-6H2,1-3H3
InChIKeyIHRWZLNDMMUFSI-UHFFFAOYSA-N
MW241.25 g/mol
LogP2.12
Rot. Bonds6

About methyl 3-ethyl-2-(2,2,2-trifluoroethylamino)pentanoate

methyl 3-ethyl-2-(2,2,2-trifluoroethylamino)pentanoate (PubChem CID 61318713) has the molecular formula C10H18F3NO2 and a molecular weight of 241.25 g/mol. Its IUPAC name is methyl 3-ethyl-2-(2,2,2-trifluoroethylamino)pentanoate.

Molecular Properties

Compound Namemethyl 3-ethyl-2-(2,2,2-trifluoroethylamino)pentanoate
PubChem CID61318713
Molecular FormulaC10H18F3NO2
Molecular Weight241.25 g/mol
Exact Mass241.13
IUPAC Namemethyl 3-ethyl-2-(2,2,2-trifluoroethylamino)pentanoate
SMILESCCC(CC)C(NCC(F)(F)F)C(=O)OC
InChIInChI=1S/C10H18F3NO2/c1-4-7(5-2)8(9(15)16-3)14-6-10(11,12)13/h7-8,14H,4-6H2,1-3H3
InChIKeyIHRWZLNDMMUFSI-UHFFFAOYSA-N
XLogP2.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-ethyl-2-(2,2,2-trifluoroethylamino)pentanoate?
The IUPAC name of methyl 3-ethyl-2-(2,2,2-trifluoroethylamino)pentanoate (CID 61318713) is methyl 3-ethyl-2-(2,2,2-trifluoroethylamino)pentanoate.
What is the SMILES notation for methyl 3-ethyl-2-(2,2,2-trifluoroethylamino)pentanoate?
The canonical SMILES for methyl 3-ethyl-2-(2,2,2-trifluoroethylamino)pentanoate is CCC(CC)C(NCC(F)(F)F)C(=O)OC.
What is the InChIKey of methyl 3-ethyl-2-(2,2,2-trifluoroethylamino)pentanoate?
The InChIKey is IHRWZLNDMMUFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO2/c1-4-7(5-2)8(9(15)16-3)14-6-10(11,12)13/h7-8,14H,4-6H2,1-3H3.
What are the key properties of methyl 3-ethyl-2-(2,2,2-trifluoroethylamino)pentanoate?
methyl 3-ethyl-2-(2,2,2-trifluoroethylamino)pentanoate has a molecular weight of 241.25 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethyl-2-(2,2,2-trifluoroethylamino)pentanoate is sourced from PubChem (CID 61318713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).