ethane;(2E)-2-(formamidomethylidene)-4-methyl-N-(2,2,2-trifluoroethyl)pent-3-enamide

C12H19F3N2O2 — CID 156716803

IUPACethane;(2E)-2-(formamidomethylidene)-4-methyl-N-(2,2,2-trifluoroethyl)pent-3-enamide
SMILESCC.CC(C)=C/C(=C\NC=O)C(=O)NCC(F)(F)F
InChIInChI=1S/C10H13F3N2O2.C2H6/c1-7(2)3-8(4-14-6-16)9(17)15-5-10(11,12)13;1-2/h3-4,6H,5H2,1-2H3,(H,14,16)(H,15,17);1-2H3/b8-4+;
InChIKeyNVRUJTVBAUDZKA-ZFXMFRGYSA-N
MW280.29 g/mol
LogP2.29
Rot. Bonds5

About ethane;(2E)-2-(formamidomethylidene)-4-methyl-N-(2,2,2-trifluoroethyl)pent-3-enamide

ethane;(2E)-2-(formamidomethylidene)-4-methyl-N-(2,2,2-trifluoroethyl)pent-3-enamide (PubChem CID 156716803) has the molecular formula C12H19F3N2O2 and a molecular weight of 280.29 g/mol. Its IUPAC name is ethane;(2E)-2-(formamidomethylidene)-4-methyl-N-(2,2,2-trifluoroethyl)pent-3-enamide.

Molecular Properties

Compound Nameethane;(2E)-2-(formamidomethylidene)-4-methyl-N-(2,2,2-trifluoroethyl)pent-3-enamide
PubChem CID156716803
Molecular FormulaC12H19F3N2O2
Molecular Weight280.29 g/mol
Exact Mass280.14
IUPAC Nameethane;(2E)-2-(formamidomethylidene)-4-methyl-N-(2,2,2-trifluoroethyl)pent-3-enamide
SMILESCC.CC(C)=C/C(=C\NC=O)C(=O)NCC(F)(F)F
InChIInChI=1S/C10H13F3N2O2.C2H6/c1-7(2)3-8(4-14-6-16)9(17)15-5-10(11,12)13;1-2/h3-4,6H,5H2,1-2H3,(H,14,16)(H,15,17);1-2H3/b8-4+;
InChIKeyNVRUJTVBAUDZKA-ZFXMFRGYSA-N
XLogP2.29
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(2E)-2-(formamidomethylidene)-4-methyl-N-(2,2,2-trifluoroethyl)pent-3-enamide?
The IUPAC name of ethane;(2E)-2-(formamidomethylidene)-4-methyl-N-(2,2,2-trifluoroethyl)pent-3-enamide (CID 156716803) is ethane;(2E)-2-(formamidomethylidene)-4-methyl-N-(2,2,2-trifluoroethyl)pent-3-enamide.
What is the SMILES notation for ethane;(2E)-2-(formamidomethylidene)-4-methyl-N-(2,2,2-trifluoroethyl)pent-3-enamide?
The canonical SMILES for ethane;(2E)-2-(formamidomethylidene)-4-methyl-N-(2,2,2-trifluoroethyl)pent-3-enamide is CC.CC(C)=C/C(=C\NC=O)C(=O)NCC(F)(F)F.
What is the InChIKey of ethane;(2E)-2-(formamidomethylidene)-4-methyl-N-(2,2,2-trifluoroethyl)pent-3-enamide?
The InChIKey is NVRUJTVBAUDZKA-ZFXMFRGYSA-N. The full InChI is InChI=1S/C10H13F3N2O2.C2H6/c1-7(2)3-8(4-14-6-16)9(17)15-5-10(11,12)13;1-2/h3-4,6H,5H2,1-2H3,(H,14,16)(H,15,17);1-2H3/b8-4+;.
What are the key properties of ethane;(2E)-2-(formamidomethylidene)-4-methyl-N-(2,2,2-trifluoroethyl)pent-3-enamide?
ethane;(2E)-2-(formamidomethylidene)-4-methyl-N-(2,2,2-trifluoroethyl)pent-3-enamide has a molecular weight of 280.29 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E)-2-(formamidomethylidene)-4-methyl-N-(2,2,2-trifluoroethyl)pent-3-enamide is sourced from PubChem (CID 156716803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).