ethyl 2-[benzyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]acetate

C21H24F3NO2 — CID 21427661

IUPACethyl 2-[benzyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)C(C)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H24F3NO2/c1-3-27-20(26)15-25(14-17-8-5-4-6-9-17)16(2)12-18-10-7-11-19(13-18)21(22,23)24/h4-11,13,16H,3,12,14-15H2,1-2H3
InChIKeyMWDIRDPUQDTTLX-UHFFFAOYSA-N
MW379.42 g/mol
LogP4.70
Rot. Bonds8

About ethyl 2-[benzyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]acetate

ethyl 2-[benzyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]acetate (PubChem CID 21427661) has the molecular formula C21H24F3NO2 and a molecular weight of 379.42 g/mol. Its IUPAC name is ethyl 2-[benzyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[benzyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]acetate
PubChem CID21427661
Molecular FormulaC21H24F3NO2
Molecular Weight379.42 g/mol
Exact Mass379.18
IUPAC Nameethyl 2-[benzyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)C(C)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H24F3NO2/c1-3-27-20(26)15-25(14-17-8-5-4-6-9-17)16(2)12-18-10-7-11-19(13-18)21(22,23)24/h4-11,13,16H,3,12,14-15H2,1-2H3
InChIKeyMWDIRDPUQDTTLX-UHFFFAOYSA-N
XLogP4.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 5235503
Ethyl 1-[2-(trifluoromethyl)benzyl]-2-piperidinecarboxylate
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Methyl 2-(4-benzhydrylpiperazin-1-yl)acetate
CID 789874
2-((r)-2-Methyl-4-((r)-phenyl(3-(trifluoromethyl)phenyl)methyl)piperazin-1-yl)acetic acid
CID 25063368
1-Piperazineacetic acid, 4-(diphenylmethyl)-, ethyl ester
CID 3045046
Ethyl 1-[3-(trifluoromethyl)benzyl]-2-piperidinecarboxylate
CID 2838149
Ethyl 1-[4-(trifluoromethyl)benzyl]-2-piperidinecarboxylate
CID 2838549
Ethyl 2-[benzyl-[[benzyl-(2-ethoxy-2-oxo-ethyl)amino]disulfanyl]amino]acetate
CID 3009840
Benzyl(2-ethoxy-2-oxoethyl)dimethylazanium
CID 3616440
Ethyl 2-(dibenzylamino)acetate
CID 3553452
Ethanol, 2-(bis(phenylmethyl)amino)-, 1-acetate
CID 88097
Acetic acid, (alpha-methyl-m-trifluoromethylphenethylamino)-, ethyl ester
CID 34602

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]acetate?
The IUPAC name of ethyl 2-[benzyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]acetate (CID 21427661) is ethyl 2-[benzyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[benzyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]acetate?
The canonical SMILES for ethyl 2-[benzyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]acetate is CCOC(=O)CN(Cc1ccccc1)C(C)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-[benzyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]acetate?
The InChIKey is MWDIRDPUQDTTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO2/c1-3-27-20(26)15-25(14-17-8-5-4-6-9-17)16(2)12-18-10-7-11-19(13-18)21(22,23)24/h4-11,13,16H,3,12,14-15H2,1-2H3.
What are the key properties of ethyl 2-[benzyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]acetate?
ethyl 2-[benzyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]acetate has a molecular weight of 379.42 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]acetate is sourced from PubChem (CID 21427661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).