propan-2-yl (E)-4-[[2-(trifluoromethyl)phenyl]methylimino]but-2-enoate

C15H16F3NO2 — CID 154719335

IUPACpropan-2-yl (E)-4-[[2-(trifluoromethyl)phenyl]methylimino]but-2-enoate
SMILESCC(C)OC(=O)/C=C/C=N/Cc1ccccc1C(F)(F)F
InChIInChI=1S/C15H16F3NO2/c1-11(2)21-14(20)8-5-9-19-10-12-6-3-4-7-13(12)15(16,17)18/h3-9,11H,10H2,1-2H3/b8-5+,19-9+
InChIKeyBAODUYVAZYEDGY-CXUPVGNPSA-N
MW299.29 g/mol
LogP3.78
Rot. Bonds5

About propan-2-yl (E)-4-[[2-(trifluoromethyl)phenyl]methylimino]but-2-enoate

propan-2-yl (E)-4-[[2-(trifluoromethyl)phenyl]methylimino]but-2-enoate (PubChem CID 154719335) has the molecular formula C15H16F3NO2 and a molecular weight of 299.29 g/mol. Its IUPAC name is propan-2-yl (E)-4-[[2-(trifluoromethyl)phenyl]methylimino]but-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-4-[[2-(trifluoromethyl)phenyl]methylimino]but-2-enoate
PubChem CID154719335
Molecular FormulaC15H16F3NO2
Molecular Weight299.29 g/mol
Exact Mass299.11
IUPAC Namepropan-2-yl (E)-4-[[2-(trifluoromethyl)phenyl]methylimino]but-2-enoate
SMILESCC(C)OC(=O)/C=C/C=N/Cc1ccccc1C(F)(F)F
InChIInChI=1S/C15H16F3NO2/c1-11(2)21-14(20)8-5-9-19-10-12-6-3-4-7-13(12)15(16,17)18/h3-9,11H,10H2,1-2H3/b8-5+,19-9+
InChIKeyBAODUYVAZYEDGY-CXUPVGNPSA-N
XLogP3.78
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-4-benzhydryliminobut-2-enoate
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CID 154718813
propan-2-yl (E)-4-[(2-methylphenyl)methylimino]but-2-enoate
CID 154719691
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(2S)-N-benzyl-3-[(E)-but-2-enoyl]oxy-2-fluoro-2-methylpropan-1-imine oxide
CID 177418619
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Ethyl 2-acetyl-3-(benzylamino)acrylate
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ethyl (E)-2-(methyliminomethyl)-3-(2-methylphenyl)prop-2-enoate
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Ethyl 3-[2-[1-(ethylideneamino)pent-1-enyl]phenyl]prop-2-enoate
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Ethyl 2-(benzyliminomethyl)-3-hydroxybut-2-enoate
CID 135537304

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-4-[[2-(trifluoromethyl)phenyl]methylimino]but-2-enoate?
The IUPAC name of propan-2-yl (E)-4-[[2-(trifluoromethyl)phenyl]methylimino]but-2-enoate (CID 154719335) is propan-2-yl (E)-4-[[2-(trifluoromethyl)phenyl]methylimino]but-2-enoate.
What is the SMILES notation for propan-2-yl (E)-4-[[2-(trifluoromethyl)phenyl]methylimino]but-2-enoate?
The canonical SMILES for propan-2-yl (E)-4-[[2-(trifluoromethyl)phenyl]methylimino]but-2-enoate is CC(C)OC(=O)/C=C/C=N/Cc1ccccc1C(F)(F)F.
What is the InChIKey of propan-2-yl (E)-4-[[2-(trifluoromethyl)phenyl]methylimino]but-2-enoate?
The InChIKey is BAODUYVAZYEDGY-CXUPVGNPSA-N. The full InChI is InChI=1S/C15H16F3NO2/c1-11(2)21-14(20)8-5-9-19-10-12-6-3-4-7-13(12)15(16,17)18/h3-9,11H,10H2,1-2H3/b8-5+,19-9+.
What are the key properties of propan-2-yl (E)-4-[[2-(trifluoromethyl)phenyl]methylimino]but-2-enoate?
propan-2-yl (E)-4-[[2-(trifluoromethyl)phenyl]methylimino]but-2-enoate has a molecular weight of 299.29 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-4-[[2-(trifluoromethyl)phenyl]methylimino]but-2-enoate is sourced from PubChem (CID 154719335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).