N-[2-[3-(trifluoromethoxy)phenyl]ethyl]buta-2,3-dienamide

C13H12F3NO2 — CID 176540180

IUPACN-[2-[3-(trifluoromethoxy)phenyl]ethyl]buta-2,3-dienamide
SMILESC=C=CC(=O)NCCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H12F3NO2/c1-2-4-12(18)17-8-7-10-5-3-6-11(9-10)19-13(14,15)16/h3-6,9H,1,7-8H2,(H,17,18)
InChIKeyAXYNNODEIBHVFR-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.59
Rot. Bonds5

About N-[2-[3-(trifluoromethoxy)phenyl]ethyl]buta-2,3-dienamide

N-[2-[3-(trifluoromethoxy)phenyl]ethyl]buta-2,3-dienamide (PubChem CID 176540180) has the molecular formula C13H12F3NO2 and a molecular weight of 271.24 g/mol. Its IUPAC name is N-[2-[3-(trifluoromethoxy)phenyl]ethyl]buta-2,3-dienamide.

Molecular Properties

Compound NameN-[2-[3-(trifluoromethoxy)phenyl]ethyl]buta-2,3-dienamide
PubChem CID176540180
Molecular FormulaC13H12F3NO2
Molecular Weight271.24 g/mol
Exact Mass271.08
IUPAC NameN-[2-[3-(trifluoromethoxy)phenyl]ethyl]buta-2,3-dienamide
SMILESC=C=CC(=O)NCCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H12F3NO2/c1-2-4-12(18)17-8-7-10-5-3-6-11(9-10)19-13(14,15)16/h3-6,9H,1,7-8H2,(H,17,18)
InChIKeyAXYNNODEIBHVFR-UHFFFAOYSA-N
XLogP2.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(buta-2,3-dienoylamino)ethyl]benzenesulfonyl fluoride
CID 176540176
2-bromo-3-iodo-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 53484423
1,5-bis[3-(trifluoromethoxy)phenyl]pentan-3-one
CID 150145529
3-[3-(trifluoromethoxy)phenyl]propanoyl chloride
CID 22011082
2-[3-(trifluoromethoxy)phenyl]acetohydrazide
CID 142471729
3-[3-(trifluoromethoxy)phenyl]propan-1-ol
CID 53434391
1-(3-fluorobut-3-enyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
CID 169150586
N-methyl-4-[3-[2-[[3-(trifluoromethoxy)benzoyl]amino]ethyl]phenoxy]pyridine-2-carboxamide
CID 25050892
1-(trifluoromethoxy)-3-[[3-(trifluoromethoxy)phenyl]methyl]benzene
CID 87763466
1-ethyl-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
CID 71250825
1-cyclopropyl-3-[3-(trifluoromethoxy)phenyl]propan-1-one
CID 64503594
N-benzyl-3-(trifluoromethoxy)benzamide
CID 175307745

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(trifluoromethoxy)phenyl]ethyl]buta-2,3-dienamide?
The IUPAC name of N-[2-[3-(trifluoromethoxy)phenyl]ethyl]buta-2,3-dienamide (CID 176540180) is N-[2-[3-(trifluoromethoxy)phenyl]ethyl]buta-2,3-dienamide.
What is the SMILES notation for N-[2-[3-(trifluoromethoxy)phenyl]ethyl]buta-2,3-dienamide?
The canonical SMILES for N-[2-[3-(trifluoromethoxy)phenyl]ethyl]buta-2,3-dienamide is C=C=CC(=O)NCCc1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-[2-[3-(trifluoromethoxy)phenyl]ethyl]buta-2,3-dienamide?
The InChIKey is AXYNNODEIBHVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO2/c1-2-4-12(18)17-8-7-10-5-3-6-11(9-10)19-13(14,15)16/h3-6,9H,1,7-8H2,(H,17,18).
What are the key properties of N-[2-[3-(trifluoromethoxy)phenyl]ethyl]buta-2,3-dienamide?
N-[2-[3-(trifluoromethoxy)phenyl]ethyl]buta-2,3-dienamide has a molecular weight of 271.24 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(trifluoromethoxy)phenyl]ethyl]buta-2,3-dienamide is sourced from PubChem (CID 176540180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).