ethyl 2-(5,5,5-trifluoropentylamino)pentanoate

C12H22F3NO2 — CID 115496244

IUPACethyl 2-(5,5,5-trifluoropentylamino)pentanoate
SMILESCCCC(NCCCCC(F)(F)F)C(=O)OCC
InChIInChI=1S/C12H22F3NO2/c1-3-7-10(11(17)18-4-2)16-9-6-5-8-12(13,14)15/h10,16H,3-9H2,1-2H3
InChIKeyFXWNMHYCJLTFNI-UHFFFAOYSA-N
MW269.31 g/mol
LogP3.04
Rot. Bonds9

About ethyl 2-(5,5,5-trifluoropentylamino)pentanoate

ethyl 2-(5,5,5-trifluoropentylamino)pentanoate (PubChem CID 115496244) has the molecular formula C12H22F3NO2 and a molecular weight of 269.31 g/mol. Its IUPAC name is ethyl 2-(5,5,5-trifluoropentylamino)pentanoate.

Molecular Properties

Compound Nameethyl 2-(5,5,5-trifluoropentylamino)pentanoate
PubChem CID115496244
Molecular FormulaC12H22F3NO2
Molecular Weight269.31 g/mol
Exact Mass269.16
IUPAC Nameethyl 2-(5,5,5-trifluoropentylamino)pentanoate
SMILESCCCC(NCCCCC(F)(F)F)C(=O)OCC
InChIInChI=1S/C12H22F3NO2/c1-3-7-10(11(17)18-4-2)16-9-6-5-8-12(13,14)15/h10,16H,3-9H2,1-2H3
InChIKeyFXWNMHYCJLTFNI-UHFFFAOYSA-N
XLogP3.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(propylamino)pentanoate
CID 21021838
ethyl 2-(4,4,4-trifluorobutylamino)propanoate
CID 79040997
ethyl 2-(ethylamino)-4-(4,4,4-trifluorobutoxy)butanoate
CID 82787989
ethyl 2-(2-cyclopropylethylamino)pentanoate
CID 79040275
ethyl 2-[2-(diethylamino)ethylamino]pentanoate
CID 54890434
ethyl 2-(phosphanylamino)pentanoate
CID 59113606
ethyl 2-(4,4,4-trifluorobutoxy)pentanoate
CID 83038838
ethyl 2-(2-methylpropylamino)pentanoate
CID 61001695
ethyl 2-[(5-amino-5-oxopentyl)amino]butanoate
CID 106237052
ethyl 2-(3-morpholin-4-ylpropylamino)pentanoate
CID 83038145
ethyl 6-(5,5,5-trifluoropentylamino)hexanoate
CID 115518858
ethyl (2R)-2-amino-5,5,5-trifluoropentanoate
CID 95378431

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5,5,5-trifluoropentylamino)pentanoate?
The IUPAC name of ethyl 2-(5,5,5-trifluoropentylamino)pentanoate (CID 115496244) is ethyl 2-(5,5,5-trifluoropentylamino)pentanoate.
What is the SMILES notation for ethyl 2-(5,5,5-trifluoropentylamino)pentanoate?
The canonical SMILES for ethyl 2-(5,5,5-trifluoropentylamino)pentanoate is CCCC(NCCCCC(F)(F)F)C(=O)OCC.
What is the InChIKey of ethyl 2-(5,5,5-trifluoropentylamino)pentanoate?
The InChIKey is FXWNMHYCJLTFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO2/c1-3-7-10(11(17)18-4-2)16-9-6-5-8-12(13,14)15/h10,16H,3-9H2,1-2H3.
What are the key properties of ethyl 2-(5,5,5-trifluoropentylamino)pentanoate?
ethyl 2-(5,5,5-trifluoropentylamino)pentanoate has a molecular weight of 269.31 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5,5,5-trifluoropentylamino)pentanoate is sourced from PubChem (CID 115496244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).