ethyl (Z)-2-(dibenzylamino)-4,4,4-trifluoro-3-hydroxybut-2-enoate

C20H20F3NO3 — CID 141144161

IUPACethyl (Z)-2-(dibenzylamino)-4,4,4-trifluoro-3-hydroxybut-2-enoate
SMILESCCOC(=O)/C(=C(/O)C(F)(F)F)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C20H20F3NO3/c1-2-27-19(26)17(18(25)20(21,22)23)24(13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16/h3-12,25H,2,13-14H2,1H3/b18-17-
InChIKeyKRKHJOUGGAHUDE-ZCXUNETKSA-N
MW379.38 g/mol
LogP4.58
Rot. Bonds7

About ethyl (Z)-2-(dibenzylamino)-4,4,4-trifluoro-3-hydroxybut-2-enoate

ethyl (Z)-2-(dibenzylamino)-4,4,4-trifluoro-3-hydroxybut-2-enoate (PubChem CID 141144161) has the molecular formula C20H20F3NO3 and a molecular weight of 379.38 g/mol. Its IUPAC name is ethyl (Z)-2-(dibenzylamino)-4,4,4-trifluoro-3-hydroxybut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-(dibenzylamino)-4,4,4-trifluoro-3-hydroxybut-2-enoate
PubChem CID141144161
Molecular FormulaC20H20F3NO3
Molecular Weight379.38 g/mol
Exact Mass379.14
IUPAC Nameethyl (Z)-2-(dibenzylamino)-4,4,4-trifluoro-3-hydroxybut-2-enoate
SMILESCCOC(=O)/C(=C(/O)C(F)(F)F)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C20H20F3NO3/c1-2-27-19(26)17(18(25)20(21,22)23)24(13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16/h3-12,25H,2,13-14H2,1H3/b18-17-
InChIKeyKRKHJOUGGAHUDE-ZCXUNETKSA-N
XLogP4.58
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-(dibenzylamino)-4,4,4-trifluoro-3-hydroxybut-2-enoate?
The IUPAC name of ethyl (Z)-2-(dibenzylamino)-4,4,4-trifluoro-3-hydroxybut-2-enoate (CID 141144161) is ethyl (Z)-2-(dibenzylamino)-4,4,4-trifluoro-3-hydroxybut-2-enoate.
What is the SMILES notation for ethyl (Z)-2-(dibenzylamino)-4,4,4-trifluoro-3-hydroxybut-2-enoate?
The canonical SMILES for ethyl (Z)-2-(dibenzylamino)-4,4,4-trifluoro-3-hydroxybut-2-enoate is CCOC(=O)/C(=C(/O)C(F)(F)F)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of ethyl (Z)-2-(dibenzylamino)-4,4,4-trifluoro-3-hydroxybut-2-enoate?
The InChIKey is KRKHJOUGGAHUDE-ZCXUNETKSA-N. The full InChI is InChI=1S/C20H20F3NO3/c1-2-27-19(26)17(18(25)20(21,22)23)24(13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16/h3-12,25H,2,13-14H2,1H3/b18-17-.
What are the key properties of ethyl (Z)-2-(dibenzylamino)-4,4,4-trifluoro-3-hydroxybut-2-enoate?
ethyl (Z)-2-(dibenzylamino)-4,4,4-trifluoro-3-hydroxybut-2-enoate has a molecular weight of 379.38 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-(dibenzylamino)-4,4,4-trifluoro-3-hydroxybut-2-enoate is sourced from PubChem (CID 141144161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).