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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 138977280
CID 138977280
CID 138977292
CID 138977292
CID 177853332
CID 177853332
CID 12523561
CID 12523561
CID 57692987
CID 57692987
CID 102331008
CID 102331008
CID 21427661
CID 21427661
CID 67343743
CID 67343743
CID 67690425
CID 67690425
CID 118023640
CID 118023640
CID 118215454
CID 118215454
CID 132252815
CID 132252815

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).