ethyl 2-(aminomethyl)-6,6,6-trifluoro-2-phenylhexanoate

C15H20F3NO2 — CID 106509552

IUPACethyl 2-(aminomethyl)-6,6,6-trifluoro-2-phenylhexanoate
SMILESCCOC(=O)C(CN)(CCCC(F)(F)F)c1ccccc1
InChIInChI=1S/C15H20F3NO2/c1-2-21-13(20)14(11-19,9-6-10-15(16,17)18)12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11,19H2,1H3
InChIKeyACSADTLPRVIJCA-UHFFFAOYSA-N
MW303.32 g/mol
LogP3.18
Rot. Bonds7

About ethyl 2-(aminomethyl)-6,6,6-trifluoro-2-phenylhexanoate

ethyl 2-(aminomethyl)-6,6,6-trifluoro-2-phenylhexanoate (PubChem CID 106509552) has the molecular formula C15H20F3NO2 and a molecular weight of 303.32 g/mol. Its IUPAC name is ethyl 2-(aminomethyl)-6,6,6-trifluoro-2-phenylhexanoate.

Molecular Properties

Compound Nameethyl 2-(aminomethyl)-6,6,6-trifluoro-2-phenylhexanoate
PubChem CID106509552
Molecular FormulaC15H20F3NO2
Molecular Weight303.32 g/mol
Exact Mass303.14
IUPAC Nameethyl 2-(aminomethyl)-6,6,6-trifluoro-2-phenylhexanoate
SMILESCCOC(=O)C(CN)(CCCC(F)(F)F)c1ccccc1
InChIInChI=1S/C15H20F3NO2/c1-2-21-13(20)14(11-19,9-6-10-15(16,17)18)12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11,19H2,1H3
InChIKeyACSADTLPRVIJCA-UHFFFAOYSA-N
XLogP3.18
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(aminomethyl)-5-hydroxy-2-phenylpentanoate
CID 106509563
ethyl 2-(aminomethyl)-2-phenyl-3-(2,2,2-trifluoroethoxy)propanoate
CID 106706864
methyl 2-(aminomethyl)-2-phenylhexanoate
CID 106489213
3-ethoxycarbonyl-3-phenylpentanoic acid
CID 175261723
methyl 2-(aminomethyl)-5-fluoro-2-phenylpentanoate
CID 106489227
methyl 2-(aminomethyl)-6,6,6-trifluoro-2-(2-methylphenyl)hexanoate
CID 106509037
ethyl 2-(aminomethyl)-2-(3-fluorophenyl)-6-hydroxyhexanoate
CID 106490298
ethyl (2S)-7-(18F)fluoro-2-hydroxy-2-phenylheptanoate
CID 10563763
ethyl 2,3-diamino-2-phenylpropanoate
CID 174452427
ethyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-methylsulfonylbutanoate
CID 106490287
ethyl 2-(aminomethyl)-2-(2-fluorophenyl)-6-hydroxyhexanoate
CID 106490555
ethyl 2-(aminomethyl)-4,4-difluoro-2-methyl-4-phenylbutanoate
CID 106487028

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(aminomethyl)-6,6,6-trifluoro-2-phenylhexanoate?
The IUPAC name of ethyl 2-(aminomethyl)-6,6,6-trifluoro-2-phenylhexanoate (CID 106509552) is ethyl 2-(aminomethyl)-6,6,6-trifluoro-2-phenylhexanoate.
What is the SMILES notation for ethyl 2-(aminomethyl)-6,6,6-trifluoro-2-phenylhexanoate?
The canonical SMILES for ethyl 2-(aminomethyl)-6,6,6-trifluoro-2-phenylhexanoate is CCOC(=O)C(CN)(CCCC(F)(F)F)c1ccccc1.
What is the InChIKey of ethyl 2-(aminomethyl)-6,6,6-trifluoro-2-phenylhexanoate?
The InChIKey is ACSADTLPRVIJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO2/c1-2-21-13(20)14(11-19,9-6-10-15(16,17)18)12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11,19H2,1H3.
What are the key properties of ethyl 2-(aminomethyl)-6,6,6-trifluoro-2-phenylhexanoate?
ethyl 2-(aminomethyl)-6,6,6-trifluoro-2-phenylhexanoate has a molecular weight of 303.32 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(aminomethyl)-6,6,6-trifluoro-2-phenylhexanoate is sourced from PubChem (CID 106509552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).