ethyl 4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoate

C13H23F3N2O2 — CID 64577955

IUPACethyl 4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoate
SMILESCCOC(=O)CCCNC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H23F3N2O2/c1-2-20-12(19)4-3-7-17-11-5-8-18(9-6-11)10-13(14,15)16/h11,17H,2-10H2,1H3
InChIKeyDGCSYJXZWITFPT-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.95
Rot. Bonds7

About ethyl 4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoate

ethyl 4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoate (PubChem CID 64577955) has the molecular formula C13H23F3N2O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is ethyl 4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoate
PubChem CID64577955
Molecular FormulaC13H23F3N2O2
Molecular Weight296.33 g/mol
Exact Mass296.17
IUPAC Nameethyl 4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoate
SMILESCCOC(=O)CCCNC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H23F3N2O2/c1-2-20-12(19)4-3-7-17-11-5-8-18(9-6-11)10-13(14,15)16/h11,17H,2-10H2,1H3
InChIKeyDGCSYJXZWITFPT-UHFFFAOYSA-N
XLogP1.95
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

piperidine;(2,2,2-trifluoroacetyl) (2S)-2-aminobutanoate
CID 88082494
Ethane;ethyl 3,3-difluoropiperidine-4-carboxylate
CID 145203594
Ethyl 2,2-difluoro-3-(piperidin-4-ylamino)propanoate;dihydrochloride
CID 153362096
Ethyl 2,2-difluoro-3-(piperidin-4-ylamino)propanoate
CID 153362097
2-Methylpropyl 1-(3-fluoropiperidin-4-yl)piperidine-4-carboxylate
CID 172590623
Methyl 2-amino-4-(3,3-difluoropiperidin-1-yl)butanoate
CID 175000792
Methyl 3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]propanoate
CID 43774757
Ethyl 1-ethyl-4-(2,2,2-trifluoroethylamino)piperidine-4-carboxylate
CID 54893090
Ethyl 1-methyl-4-(2,2,2-trifluoroethylamino)piperidine-4-carboxylate
CID 54893135
Ethyl 2-amino-4-[propyl(2,2,2-trifluoroethyl)amino]butanoate
CID 55142968
Methyl 4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoate
CID 60782427
4-[[1-(2,2,2-Trifluoroethyl)piperidin-4-yl]amino]butanoic acid
CID 60782801

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoate?
The IUPAC name of ethyl 4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoate (CID 64577955) is ethyl 4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoate?
The canonical SMILES for ethyl 4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoate is CCOC(=O)CCCNC1CCN(CC(F)(F)F)CC1.
What is the InChIKey of ethyl 4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoate?
The InChIKey is DGCSYJXZWITFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O2/c1-2-20-12(19)4-3-7-17-11-5-8-18(9-6-11)10-13(14,15)16/h11,17H,2-10H2,1H3.
What are the key properties of ethyl 4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoate?
ethyl 4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoate has a molecular weight of 296.33 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]butanoate is sourced from PubChem (CID 64577955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).