ethyl 2-(cyclopropylamino)-4-[methyl(2,2,2-trifluoroethyl)amino]butanoate

C12H21F3N2O2 — CID 55145661

IUPACethyl 2-(cyclopropylamino)-4-[methyl(2,2,2-trifluoroethyl)amino]butanoate
SMILESCCOC(=O)C(CCN(C)CC(F)(F)F)NC1CC1
InChIInChI=1S/C12H21F3N2O2/c1-3-19-11(18)10(16-9-4-5-9)6-7-17(2)8-12(13,14)15/h9-10,16H,3-8H2,1-2H3
InChIKeyPHAWROIXLLDJCV-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.55
Rot. Bonds8

About ethyl 2-(cyclopropylamino)-4-[methyl(2,2,2-trifluoroethyl)amino]butanoate

ethyl 2-(cyclopropylamino)-4-[methyl(2,2,2-trifluoroethyl)amino]butanoate (PubChem CID 55145661) has the molecular formula C12H21F3N2O2 and a molecular weight of 282.31 g/mol. Its IUPAC name is ethyl 2-(cyclopropylamino)-4-[methyl(2,2,2-trifluoroethyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 2-(cyclopropylamino)-4-[methyl(2,2,2-trifluoroethyl)amino]butanoate
PubChem CID55145661
Molecular FormulaC12H21F3N2O2
Molecular Weight282.31 g/mol
Exact Mass282.16
IUPAC Nameethyl 2-(cyclopropylamino)-4-[methyl(2,2,2-trifluoroethyl)amino]butanoate
SMILESCCOC(=O)C(CCN(C)CC(F)(F)F)NC1CC1
InChIInChI=1S/C12H21F3N2O2/c1-3-19-11(18)10(16-9-4-5-9)6-7-17(2)8-12(13,14)15/h9-10,16H,3-8H2,1-2H3
InChIKeyPHAWROIXLLDJCV-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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Related Compounds

Ethyl 4,4,4-trifluoro-2-(propan-2-ylamino)butanoate
CID 87277308
2-Amino-4-[butyl-[2-(2,2-difluoroethoxy)ethyl]amino]butanoic acid
CID 153342608
[(3R)-3-amino-4-oxo-4-(2,2,2-trifluoroacetyl)oxybutyl]-trimethylazanium
CID 174158008
Methyl 4-[methyl(2,2,2-trifluoroethyl)amino]-2-(propylamino)butanoate
CID 55142772
Methyl 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-(ethylamino)butanoate
CID 55142775
2-(Cyclopropylamino)-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 55142967
Ethyl 2-amino-4-[propyl(2,2,2-trifluoroethyl)amino]butanoate
CID 55142968
Ethyl 2-(methylamino)-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoate
CID 55144694
Methyl 2-amino-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoate
CID 55144890
Methyl 4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(propylamino)butanoate
CID 55145468
Ethyl 4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-(methylamino)butanoate
CID 55145470
Ethyl 2-(methylamino)-4-[methyl(2,2,2-trifluoroethyl)amino]butanoate
CID 55145660

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyclopropylamino)-4-[methyl(2,2,2-trifluoroethyl)amino]butanoate?
The IUPAC name of ethyl 2-(cyclopropylamino)-4-[methyl(2,2,2-trifluoroethyl)amino]butanoate (CID 55145661) is ethyl 2-(cyclopropylamino)-4-[methyl(2,2,2-trifluoroethyl)amino]butanoate.
What is the SMILES notation for ethyl 2-(cyclopropylamino)-4-[methyl(2,2,2-trifluoroethyl)amino]butanoate?
The canonical SMILES for ethyl 2-(cyclopropylamino)-4-[methyl(2,2,2-trifluoroethyl)amino]butanoate is CCOC(=O)C(CCN(C)CC(F)(F)F)NC1CC1.
What is the InChIKey of ethyl 2-(cyclopropylamino)-4-[methyl(2,2,2-trifluoroethyl)amino]butanoate?
The InChIKey is PHAWROIXLLDJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2/c1-3-19-11(18)10(16-9-4-5-9)6-7-17(2)8-12(13,14)15/h9-10,16H,3-8H2,1-2H3.
What are the key properties of ethyl 2-(cyclopropylamino)-4-[methyl(2,2,2-trifluoroethyl)amino]butanoate?
ethyl 2-(cyclopropylamino)-4-[methyl(2,2,2-trifluoroethyl)amino]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 ethyl 2-(cyclopropylamino)-4-[methyl(2,2,2-trifluoroethyl)amino]butanoate is sourced from PubChem (CID 55145661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).