ethyl 2-(aminomethyl)-2-phenyl-3-(2,2,2-trifluoroethoxy)propanoate

C14H18F3NO3 — CID 106706864

IUPACethyl 2-(aminomethyl)-2-phenyl-3-(2,2,2-trifluoroethoxy)propanoate
SMILESCCOC(=O)C(CN)(COCC(F)(F)F)c1ccccc1
InChIInChI=1S/C14H18F3NO3/c1-2-21-12(19)13(8-18,9-20-10-14(15,16)17)11-6-4-3-5-7-11/h3-7H,2,8-10,18H2,1H3
InChIKeyFHGNPYJYMGWORS-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.03
Rot. Bonds7

About ethyl 2-(aminomethyl)-2-phenyl-3-(2,2,2-trifluoroethoxy)propanoate

ethyl 2-(aminomethyl)-2-phenyl-3-(2,2,2-trifluoroethoxy)propanoate (PubChem CID 106706864) has the molecular formula C14H18F3NO3 and a molecular weight of 305.30 g/mol. Its IUPAC name is ethyl 2-(aminomethyl)-2-phenyl-3-(2,2,2-trifluoroethoxy)propanoate.

Molecular Properties

Compound Nameethyl 2-(aminomethyl)-2-phenyl-3-(2,2,2-trifluoroethoxy)propanoate
PubChem CID106706864
Molecular FormulaC14H18F3NO3
Molecular Weight305.30 g/mol
Exact Mass305.12
IUPAC Nameethyl 2-(aminomethyl)-2-phenyl-3-(2,2,2-trifluoroethoxy)propanoate
SMILESCCOC(=O)C(CN)(COCC(F)(F)F)c1ccccc1
InChIInChI=1S/C14H18F3NO3/c1-2-21-12(19)13(8-18,9-20-10-14(15,16)17)11-6-4-3-5-7-11/h3-7H,2,8-10,18H2,1H3
InChIKeyFHGNPYJYMGWORS-UHFFFAOYSA-N
XLogP2.03
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(aminomethyl)-6,6,6-trifluoro-2-phenylhexanoate
CID 106509552
methyl 2-(aminomethyl)-3-ethoxy-2-phenylpropanoate
CID 106489257
methyl 2-(aminomethyl)-2-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propanoate
CID 106706861
ethyl 2-(ethoxymethyl)-3-methoxy-2-phenylpropanoate
CID 142276862
ethyl 2-(aminomethyl)-5-hydroxy-2-phenylpentanoate
CID 106509563
3-ethoxycarbonyl-3-phenylpentanoic acid
CID 175261723
ethyl 2,3-diamino-2-phenylpropanoate
CID 174452427
ethyl 2-(aminomethyl)-4,4-difluoro-2-methyl-4-phenylbutanoate
CID 106487028
ethyl 3,3,3-trifluoro-2-methyl-2-phenylpropanoate;2,2,2-trifluoroacetic acid
CID 174398683
2-(aminomethyl)-4-ethoxy-2-phenylbutanoic acid
CID 106489363
ethyl 2-(aminomethyl)-3-(4-methyl-1,3-thiazol-2-yl)-2-phenylpropanoate
CID 106509533
ethyl 2-hydroxy-2-methoxy-2-phenylacetate
CID 163409597

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(aminomethyl)-2-phenyl-3-(2,2,2-trifluoroethoxy)propanoate?
The IUPAC name of ethyl 2-(aminomethyl)-2-phenyl-3-(2,2,2-trifluoroethoxy)propanoate (CID 106706864) is ethyl 2-(aminomethyl)-2-phenyl-3-(2,2,2-trifluoroethoxy)propanoate.
What is the SMILES notation for ethyl 2-(aminomethyl)-2-phenyl-3-(2,2,2-trifluoroethoxy)propanoate?
The canonical SMILES for ethyl 2-(aminomethyl)-2-phenyl-3-(2,2,2-trifluoroethoxy)propanoate is CCOC(=O)C(CN)(COCC(F)(F)F)c1ccccc1.
What is the InChIKey of ethyl 2-(aminomethyl)-2-phenyl-3-(2,2,2-trifluoroethoxy)propanoate?
The InChIKey is FHGNPYJYMGWORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO3/c1-2-21-12(19)13(8-18,9-20-10-14(15,16)17)11-6-4-3-5-7-11/h3-7H,2,8-10,18H2,1H3.
What are the key properties of ethyl 2-(aminomethyl)-2-phenyl-3-(2,2,2-trifluoroethoxy)propanoate?
ethyl 2-(aminomethyl)-2-phenyl-3-(2,2,2-trifluoroethoxy)propanoate has a molecular weight of 305.30 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(aminomethyl)-2-phenyl-3-(2,2,2-trifluoroethoxy)propanoate is sourced from PubChem (CID 106706864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).