methyl 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-(ethylamino)butanoate

C12H21F3N2O2 — CID 55142775

IUPACmethyl 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-(ethylamino)butanoate
SMILESCCNC(CCN(CC(F)(F)F)C1CC1)C(=O)OC
InChIInChI=1S/C12H21F3N2O2/c1-3-16-10(11(18)19-2)6-7-17(9-4-5-9)8-12(13,14)15/h9-10,16H,3-8H2,1-2H3
InChIKeyWEPMCCMBEWYIPC-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.55
Rot. Bonds8

About methyl 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-(ethylamino)butanoate

methyl 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-(ethylamino)butanoate (PubChem CID 55142775) has the molecular formula C12H21F3N2O2 and a molecular weight of 282.31 g/mol. Its IUPAC name is methyl 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-(ethylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-(ethylamino)butanoate
PubChem CID55142775
Molecular FormulaC12H21F3N2O2
Molecular Weight282.31 g/mol
Exact Mass282.16
IUPAC Namemethyl 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-(ethylamino)butanoate
SMILESCCNC(CCN(CC(F)(F)F)C1CC1)C(=O)OC
InChIInChI=1S/C12H21F3N2O2/c1-3-16-10(11(18)19-2)6-7-17(9-4-5-9)8-12(13,14)15/h9-10,16H,3-8H2,1-2H3
InChIKeyWEPMCCMBEWYIPC-UHFFFAOYSA-N
XLogP1.55
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-(ethylamino)butanoate?
The IUPAC name of methyl 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-(ethylamino)butanoate (CID 55142775) is methyl 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-(ethylamino)butanoate.
What is the SMILES notation for methyl 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-(ethylamino)butanoate?
The canonical SMILES for methyl 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-(ethylamino)butanoate is CCNC(CCN(CC(F)(F)F)C1CC1)C(=O)OC.
What is the InChIKey of methyl 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-(ethylamino)butanoate?
The InChIKey is WEPMCCMBEWYIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2/c1-3-16-10(11(18)19-2)6-7-17(9-4-5-9)8-12(13,14)15/h9-10,16H,3-8H2,1-2H3.
What are the key properties of methyl 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-(ethylamino)butanoate?
methyl 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-(ethylamino)butanoate has a molecular weight of 282.31 g/mol, XLogP of 1.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-(ethylamino)butanoate is sourced from PubChem (CID 55142775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).