ethyl (E)-3-(dibenzylamino)-2-(trifluoromethyl)prop-2-enoate

C20H20F3NO2 — CID 165177970

IUPACethyl (E)-3-(dibenzylamino)-2-(trifluoromethyl)prop-2-enoate
SMILESCCOC(=O)/C(=C\N(Cc1ccccc1)Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C20H20F3NO2/c1-2-26-19(25)18(20(21,22)23)15-24(13-16-9-5-3-6-10-16)14-17-11-7-4-8-12-17/h3-12,15H,2,13-14H2,1H3/b18-15+
InChIKeyKLOACACGHPVVEL-OBGWFSINSA-N
MW363.38 g/mol
LogP4.70
Rot. Bonds7

About ethyl (E)-3-(dibenzylamino)-2-(trifluoromethyl)prop-2-enoate

ethyl (E)-3-(dibenzylamino)-2-(trifluoromethyl)prop-2-enoate (PubChem CID 165177970) has the molecular formula C20H20F3NO2 and a molecular weight of 363.38 g/mol. Its IUPAC name is ethyl (E)-3-(dibenzylamino)-2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(dibenzylamino)-2-(trifluoromethyl)prop-2-enoate
PubChem CID165177970
Molecular FormulaC20H20F3NO2
Molecular Weight363.38 g/mol
Exact Mass363.14
IUPAC Nameethyl (E)-3-(dibenzylamino)-2-(trifluoromethyl)prop-2-enoate
SMILESCCOC(=O)/C(=C\N(Cc1ccccc1)Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C20H20F3NO2/c1-2-26-19(25)18(20(21,22)23)15-24(13-16-9-5-3-6-10-16)14-17-11-7-4-8-12-17/h3-12,15H,2,13-14H2,1H3/b18-15+
InChIKeyKLOACACGHPVVEL-OBGWFSINSA-N
XLogP4.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 54.70
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-(dibenzylamino)-2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(dibenzylamino)-2-(trifluoromethyl)prop-2-enoate (CID 165177970) is ethyl (E)-3-(dibenzylamino)-2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(dibenzylamino)-2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(dibenzylamino)-2-(trifluoromethyl)prop-2-enoate is CCOC(=O)/C(=C\N(Cc1ccccc1)Cc1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl (E)-3-(dibenzylamino)-2-(trifluoromethyl)prop-2-enoate?
The InChIKey is KLOACACGHPVVEL-OBGWFSINSA-N. The full InChI is InChI=1S/C20H20F3NO2/c1-2-26-19(25)18(20(21,22)23)15-24(13-16-9-5-3-6-10-16)14-17-11-7-4-8-12-17/h3-12,15H,2,13-14H2,1H3/b18-15+.
What are the key properties of ethyl (E)-3-(dibenzylamino)-2-(trifluoromethyl)prop-2-enoate?
ethyl (E)-3-(dibenzylamino)-2-(trifluoromethyl)prop-2-enoate has a molecular weight of 363.38 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(dibenzylamino)-2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 165177970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).