2-ethyl-N-(3,3,4,4,5,5,6,6-octafluorohexyl)but-2-enamide

C12H15F8NO — CID 91047662

IUPAC2-ethyl-N-(3,3,4,4,5,5,6,6-octafluorohexyl)but-2-enamide
SMILESCC=C(CC)C(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C12H15F8NO/c1-3-7(4-2)8(22)21-6-5-10(15,16)12(19,20)11(17,18)9(13)14/h3,9H,4-6H2,1-2H3,(H,21,22)
InChIKeyIEZJLTRQTKGZTR-UHFFFAOYSA-N
MW341.24 g/mol
LogP4.02
Rot. Bonds8

About 2-ethyl-N-(3,3,4,4,5,5,6,6-octafluorohexyl)but-2-enamide

2-ethyl-N-(3,3,4,4,5,5,6,6-octafluorohexyl)but-2-enamide (PubChem CID 91047662) has the molecular formula C12H15F8NO and a molecular weight of 341.24 g/mol. Its IUPAC name is 2-ethyl-N-(3,3,4,4,5,5,6,6-octafluorohexyl)but-2-enamide.

Molecular Properties

Compound Name2-ethyl-N-(3,3,4,4,5,5,6,6-octafluorohexyl)but-2-enamide
PubChem CID91047662
Molecular FormulaC12H15F8NO
Molecular Weight341.24 g/mol
Exact Mass341.10
IUPAC Name2-ethyl-N-(3,3,4,4,5,5,6,6-octafluorohexyl)but-2-enamide
SMILESCC=C(CC)C(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C12H15F8NO/c1-3-7(4-2)8(22)21-6-5-10(15,16)12(19,20)11(17,18)9(13)14/h3,9H,4-6H2,1-2H3,(H,21,22)
InChIKeyIEZJLTRQTKGZTR-UHFFFAOYSA-N
XLogP4.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.24
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)prop-2-enamide
CID 21020691
(Z)-2-ethyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroundecyl)but-2-enamide
CID 59027284
(Z)-2-ethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl)but-2-enamide
CID 60016051
4-(5,5-difluoropentyl)-2,3-dihydro-1H-pyridin-6-one
CID 68344485
2-ethyl-N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoroundecyl)but-2-enamide
CID 72493590
2-ethyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl)but-2-enamide
CID 72623032
N-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctyl)-2-ethylbut-2-enamide
CID 91595109
3-fluoro-2-(1-fluoroethyl)-N-prop-2-enylbut-2-enamide
CID 123599480
4-methyl-N-(2,2,2-trifluoroethyl)cyclohexa-1,3-diene-1-carboxamide
CID 123824367
N-ethyl-2-(fluoromethyl)pent-2-enamide
CID 123954681
N-cyclohexyl-2-(1,2-difluoroprop-1-enyl)-4-fluoropenta-2,4-dienamide
CID 123996263
N-propan-2-yl-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
CID 126663547

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-(3,3,4,4,5,5,6,6-octafluorohexyl)but-2-enamide?
The IUPAC name of 2-ethyl-N-(3,3,4,4,5,5,6,6-octafluorohexyl)but-2-enamide (CID 91047662) is 2-ethyl-N-(3,3,4,4,5,5,6,6-octafluorohexyl)but-2-enamide.
What is the SMILES notation for 2-ethyl-N-(3,3,4,4,5,5,6,6-octafluorohexyl)but-2-enamide?
The canonical SMILES for 2-ethyl-N-(3,3,4,4,5,5,6,6-octafluorohexyl)but-2-enamide is CC=C(CC)C(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 2-ethyl-N-(3,3,4,4,5,5,6,6-octafluorohexyl)but-2-enamide?
The InChIKey is IEZJLTRQTKGZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F8NO/c1-3-7(4-2)8(22)21-6-5-10(15,16)12(19,20)11(17,18)9(13)14/h3,9H,4-6H2,1-2H3,(H,21,22).
What are the key properties of 2-ethyl-N-(3,3,4,4,5,5,6,6-octafluorohexyl)but-2-enamide?
2-ethyl-N-(3,3,4,4,5,5,6,6-octafluorohexyl)but-2-enamide has a molecular weight of 341.24 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-(3,3,4,4,5,5,6,6-octafluorohexyl)but-2-enamide is sourced from PubChem (CID 91047662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).