ethyl (E)-3-[benzyl(methyl)amino]-2-(trifluoromethyl)prop-2-enoate

C14H16F3NO2 — CID 176655273

IUPACethyl (E)-3-[benzyl(methyl)amino]-2-(trifluoromethyl)prop-2-enoate
SMILESCCOC(=O)/C(=C\N(C)Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C14H16F3NO2/c1-3-20-13(19)12(14(15,16)17)10-18(2)9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3/b12-10+
InChIKeyYNMDHYFEGPCBRQ-ZRDIBKRKSA-N
MW287.28 g/mol
LogP3.13
Rot. Bonds5

About ethyl (E)-3-[benzyl(methyl)amino]-2-(trifluoromethyl)prop-2-enoate

ethyl (E)-3-[benzyl(methyl)amino]-2-(trifluoromethyl)prop-2-enoate (PubChem CID 176655273) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is ethyl (E)-3-[benzyl(methyl)amino]-2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[benzyl(methyl)amino]-2-(trifluoromethyl)prop-2-enoate
PubChem CID176655273
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Nameethyl (E)-3-[benzyl(methyl)amino]-2-(trifluoromethyl)prop-2-enoate
SMILESCCOC(=O)/C(=C\N(C)Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C14H16F3NO2/c1-3-20-13(19)12(14(15,16)17)10-18(2)9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3/b12-10+
InChIKeyYNMDHYFEGPCBRQ-ZRDIBKRKSA-N
XLogP3.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[benzyl(methyl)amino]-2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-[benzyl(methyl)amino]-2-(trifluoromethyl)prop-2-enoate (CID 176655273) is ethyl (E)-3-[benzyl(methyl)amino]-2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[benzyl(methyl)amino]-2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[benzyl(methyl)amino]-2-(trifluoromethyl)prop-2-enoate is CCOC(=O)/C(=C\N(C)Cc1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl (E)-3-[benzyl(methyl)amino]-2-(trifluoromethyl)prop-2-enoate?
The InChIKey is YNMDHYFEGPCBRQ-ZRDIBKRKSA-N. The full InChI is InChI=1S/C14H16F3NO2/c1-3-20-13(19)12(14(15,16)17)10-18(2)9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3/b12-10+.
What are the key properties of ethyl (E)-3-[benzyl(methyl)amino]-2-(trifluoromethyl)prop-2-enoate?
ethyl (E)-3-[benzyl(methyl)amino]-2-(trifluoromethyl)prop-2-enoate has a molecular weight of 287.28 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[benzyl(methyl)amino]-2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 176655273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).