N'-[(2E)-4-(2,2,2-trifluoroethylamino)penta-2,4-dienyl]oxamide

C9H12F3N3O2 — CID 171822303

IUPACN'-[(2E)-4-(2,2,2-trifluoroethylamino)penta-2,4-dienyl]oxamide
SMILESC=C(/C=C/CNC(=O)C(N)=O)NCC(F)(F)F
InChIInChI=1S/C9H12F3N3O2/c1-6(15-5-9(10,11)12)3-2-4-14-8(17)7(13)16/h2-3,15H,1,4-5H2,(H2,13,16)(H,14,17)/b3-2+
InChIKeyPNCAGYKHMWCBMU-NSCUHMNNSA-N
MW251.21 g/mol
LogP-0.19
Rot. Bonds5

About N'-[(2E)-4-(2,2,2-trifluoroethylamino)penta-2,4-dienyl]oxamide

N'-[(2E)-4-(2,2,2-trifluoroethylamino)penta-2,4-dienyl]oxamide (PubChem CID 171822303) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is N'-[(2E)-4-(2,2,2-trifluoroethylamino)penta-2,4-dienyl]oxamide.

Molecular Properties

Compound NameN'-[(2E)-4-(2,2,2-trifluoroethylamino)penta-2,4-dienyl]oxamide
PubChem CID171822303
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC NameN'-[(2E)-4-(2,2,2-trifluoroethylamino)penta-2,4-dienyl]oxamide
SMILESC=C(/C=C/CNC(=O)C(N)=O)NCC(F)(F)F
InChIInChI=1S/C9H12F3N3O2/c1-6(15-5-9(10,11)12)3-2-4-14-8(17)7(13)16/h2-3,15H,1,4-5H2,(H2,13,16)(H,14,17)/b3-2+
InChIKeyPNCAGYKHMWCBMU-NSCUHMNNSA-N
XLogP-0.19
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxypyridin-3-yl)prop-2-enamide
CID 156600118
N-[2-oxo-1-(2,2,2-trifluoroethyl)pyridin-3-yl]acetamide
CID 97223378
2,2,2-trifluoro-N-(2-hydroxypyridin-3-yl)acetamide
CID 18672177
4-Amino-1-ethyl-3-(methylamino)-6-(trifluoromethyl)pyridin-2-one
CID 118865158
(2Z)-3-amino-N-methyl-2-(methylamino)-N-(2,2,2-trifluoroethyl)penta-2,4-dienamide
CID 118900963
(E)-N-[(2Z)-2-aminopenta-2,4-dienyl]-4,4,4-trifluoro-3-methylbut-2-enamide
CID 121464234
2-(2-fluoroethylamino)-N-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]acetamide
CID 142402250
1-Ethyl-3-(2,2,2-trifluoroethylamino)pyridin-2-one
CID 166840036
N-(1-ethyl-2-oxo-3-pyridinyl)-2,2,2-trifluoroacetamide
CID 167238340
2-(3-amino-2-oxo-1-pyridinyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 55035707
2-(5-amino-2-oxo-1-pyridinyl)-N-(3,3,3-trifluoropropyl)acetamide
CID 55174936
2-(5-amino-2-oxo-1-pyridinyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 61492443

Frequently Asked Questions

What is the IUPAC name of N'-[(2E)-4-(2,2,2-trifluoroethylamino)penta-2,4-dienyl]oxamide?
The IUPAC name of N'-[(2E)-4-(2,2,2-trifluoroethylamino)penta-2,4-dienyl]oxamide (CID 171822303) is N'-[(2E)-4-(2,2,2-trifluoroethylamino)penta-2,4-dienyl]oxamide.
What is the SMILES notation for N'-[(2E)-4-(2,2,2-trifluoroethylamino)penta-2,4-dienyl]oxamide?
The canonical SMILES for N'-[(2E)-4-(2,2,2-trifluoroethylamino)penta-2,4-dienyl]oxamide is C=C(/C=C/CNC(=O)C(N)=O)NCC(F)(F)F.
What is the InChIKey of N'-[(2E)-4-(2,2,2-trifluoroethylamino)penta-2,4-dienyl]oxamide?
The InChIKey is PNCAGYKHMWCBMU-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H12F3N3O2/c1-6(15-5-9(10,11)12)3-2-4-14-8(17)7(13)16/h2-3,15H,1,4-5H2,(H2,13,16)(H,14,17)/b3-2+.
What are the key properties of N'-[(2E)-4-(2,2,2-trifluoroethylamino)penta-2,4-dienyl]oxamide?
N'-[(2E)-4-(2,2,2-trifluoroethylamino)penta-2,4-dienyl]oxamide has a molecular weight of 251.21 g/mol, XLogP of -0.19, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2E)-4-(2,2,2-trifluoroethylamino)penta-2,4-dienyl]oxamide is sourced from PubChem (CID 171822303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).