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

C10H18F3NO2 — CID 60997757

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

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

ethyl 4-methyl-2-(2,2,2-trifluoroethylamino)pentanoate (PubChem CID 60997757) has the molecular formula C10H18F3NO2 and a molecular weight of 241.25 g/mol. Its IUPAC name is ethyl 4-methyl-2-(2,2,2-trifluoroethylamino)pentanoate.

Molecular Properties

Compound Nameethyl 4-methyl-2-(2,2,2-trifluoroethylamino)pentanoate
PubChem CID60997757
Molecular FormulaC10H18F3NO2
Molecular Weight241.25 g/mol
Exact Mass241.13
IUPAC Nameethyl 4-methyl-2-(2,2,2-trifluoroethylamino)pentanoate
SMILESCCOC(=O)C(CC(C)C)NCC(F)(F)F
InChIInChI=1S/C10H18F3NO2/c1-4-16-9(15)8(5-7(2)3)14-6-10(11,12)13/h7-8,14H,4-6H2,1-3H3
InChIKeyXUDJHSSJGMTCBT-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 ethyl 4-methyl-2-(2,2,2-trifluoroethylamino)pentanoate?
The IUPAC name of ethyl 4-methyl-2-(2,2,2-trifluoroethylamino)pentanoate (CID 60997757) is ethyl 4-methyl-2-(2,2,2-trifluoroethylamino)pentanoate.
What is the SMILES notation for ethyl 4-methyl-2-(2,2,2-trifluoroethylamino)pentanoate?
The canonical SMILES for ethyl 4-methyl-2-(2,2,2-trifluoroethylamino)pentanoate is CCOC(=O)C(CC(C)C)NCC(F)(F)F.
What is the InChIKey of ethyl 4-methyl-2-(2,2,2-trifluoroethylamino)pentanoate?
The InChIKey is XUDJHSSJGMTCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO2/c1-4-16-9(15)8(5-7(2)3)14-6-10(11,12)13/h7-8,14H,4-6H2,1-3H3.
What are the key properties of ethyl 4-methyl-2-(2,2,2-trifluoroethylamino)pentanoate?
ethyl 4-methyl-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 ethyl 4-methyl-2-(2,2,2-trifluoroethylamino)pentanoate is sourced from PubChem (CID 60997757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).