ethyl (E)-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]but-2-enoate

C10H16F3NO3 — CID 107480908

IUPACethyl (E)-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]but-2-enoate
SMILESCCOC(=O)/C=C/CN(CCO)CC(F)(F)F
InChIInChI=1S/C10H16F3NO3/c1-2-17-9(16)4-3-5-14(6-7-15)8-10(11,12)13/h3-4,15H,2,5-8H2,1H3/b4-3+
InChIKeyACIJWFHZMBUQQZ-ONEGZZNKSA-N
MW255.24 g/mol
LogP0.96
Rot. Bonds7

About ethyl (E)-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]but-2-enoate

ethyl (E)-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]but-2-enoate (PubChem CID 107480908) has the molecular formula C10H16F3NO3 and a molecular weight of 255.24 g/mol. Its IUPAC name is ethyl (E)-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]but-2-enoate
PubChem CID107480908
Molecular FormulaC10H16F3NO3
Molecular Weight255.24 g/mol
Exact Mass255.11
IUPAC Nameethyl (E)-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]but-2-enoate
SMILESCCOC(=O)/C=C/CN(CCO)CC(F)(F)F
InChIInChI=1S/C10H16F3NO3/c1-2-17-9(16)4-3-5-14(6-7-15)8-10(11,12)13/h3-4,15H,2,5-8H2,1H3/b4-3+
InChIKeyACIJWFHZMBUQQZ-ONEGZZNKSA-N
XLogP0.96
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-4-[[(E)-4-ethoxy-4-oxobut-2-enyl]-(2-hydroxyethyl)amino]but-2-enoate
CID 169448702
ethyl (E)-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]but-2-enoate
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ethyl (E)-5,5,5-trifluoropent-2-enoate
CID 15104041
ethyl (E)-4-[(3-amino-2,2-dimethylpropyl)-ethylamino]but-2-enoate
CID 80549051
ethyl (E)-4-[methyl(propyl)amino]but-2-enoate
CID 80549164
ethyl (E)-5-hydroxypent-2-enoate
CID 13062577
sodium;ethyl (E)-4-(dimethylamino)but-2-enoate;hydroxide
CID 174912002
2-[prop-2-enyl(2,2,2-trifluoroethyl)amino]ethanol
CID 115631860
ethyl (E)-4-[1-hydroxypropan-2-yl(methyl)amino]but-2-enoate
CID 104552556
ethyl (Z)-pent-2-enoate
CID 11332473
ethyl (E)-4-(dibenzylamino)(213C)but-2-enoate
CID 11151051
ethyl 2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]propanoate
CID 107480919

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]but-2-enoate (CID 107480908) is ethyl (E)-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]but-2-enoate is CCOC(=O)/C=C/CN(CCO)CC(F)(F)F.
What is the InChIKey of ethyl (E)-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]but-2-enoate?
The InChIKey is ACIJWFHZMBUQQZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H16F3NO3/c1-2-17-9(16)4-3-5-14(6-7-15)8-10(11,12)13/h3-4,15H,2,5-8H2,1H3/b4-3+.
What are the key properties of ethyl (E)-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]but-2-enoate?
ethyl (E)-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]but-2-enoate has a molecular weight of 255.24 g/mol, XLogP of 0.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]but-2-enoate is sourced from PubChem (CID 107480908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).