ethyl 3-(benzylamino)-4,4,4-trifluorobutanoate

C13H16F3NO2 — CID 15487674

IUPACethyl 3-(benzylamino)-4,4,4-trifluorobutanoate
SMILESCCOC(=O)CC(NCc1ccccc1)C(F)(F)F
InChIInChI=1S/C13H16F3NO2/c1-2-19-12(18)8-11(13(14,15)16)17-9-10-6-4-3-5-7-10/h3-7,11,17H,2,8-9H2,1H3
InChIKeyKJXNJNVKUIYFNX-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.66
Rot. Bonds6

About ethyl 3-(benzylamino)-4,4,4-trifluorobutanoate

ethyl 3-(benzylamino)-4,4,4-trifluorobutanoate (PubChem CID 15487674) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is ethyl 3-(benzylamino)-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Nameethyl 3-(benzylamino)-4,4,4-trifluorobutanoate
PubChem CID15487674
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Nameethyl 3-(benzylamino)-4,4,4-trifluorobutanoate
SMILESCCOC(=O)CC(NCc1ccccc1)C(F)(F)F
InChIInChI=1S/C13H16F3NO2/c1-2-19-12(18)8-11(13(14,15)16)17-9-10-6-4-3-5-7-10/h3-7,11,17H,2,8-9H2,1H3
InChIKeyKJXNJNVKUIYFNX-UHFFFAOYSA-N
XLogP2.66
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(benzylamino)-4,4,4-trifluorobutanoate?
The IUPAC name of ethyl 3-(benzylamino)-4,4,4-trifluorobutanoate (CID 15487674) is ethyl 3-(benzylamino)-4,4,4-trifluorobutanoate.
What is the SMILES notation for ethyl 3-(benzylamino)-4,4,4-trifluorobutanoate?
The canonical SMILES for ethyl 3-(benzylamino)-4,4,4-trifluorobutanoate is CCOC(=O)CC(NCc1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl 3-(benzylamino)-4,4,4-trifluorobutanoate?
The InChIKey is KJXNJNVKUIYFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-2-19-12(18)8-11(13(14,15)16)17-9-10-6-4-3-5-7-10/h3-7,11,17H,2,8-9H2,1H3.
What are the key properties of ethyl 3-(benzylamino)-4,4,4-trifluorobutanoate?
ethyl 3-(benzylamino)-4,4,4-trifluorobutanoate has a molecular weight of 275.27 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(benzylamino)-4,4,4-trifluorobutanoate is sourced from PubChem (CID 15487674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).