N-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctyl)-2-ethylbut-2-enamide

C14H15F12NO — CID 91595109

IUPACN-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctyl)-2-ethylbut-2-enamide
SMILESCC=C(CC)C(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C14H15F12NO/c1-3-7(4-2)8(28)27-6-5-10(17,18)12(21,22)14(25,26)13(23,24)11(19,20)9(15)16/h3,9H,4-6H2,1-2H3,(H,27,28)
InChIKeyCJWMAJUDYAGFCL-UHFFFAOYSA-N
MW441.26 g/mol
LogP5.29
Rot. Bonds10

About N-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctyl)-2-ethylbut-2-enamide

N-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctyl)-2-ethylbut-2-enamide (PubChem CID 91595109) has the molecular formula C14H15F12NO and a molecular weight of 441.26 g/mol. Its IUPAC name is N-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctyl)-2-ethylbut-2-enamide.

Molecular Properties

Compound NameN-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctyl)-2-ethylbut-2-enamide
PubChem CID91595109
Molecular FormulaC14H15F12NO
Molecular Weight441.26 g/mol
Exact Mass441.10
IUPAC NameN-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctyl)-2-ethylbut-2-enamide
SMILESCC=C(CC)C(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C14H15F12NO/c1-3-7(4-2)8(28)27-6-5-10(17,18)12(21,22)14(25,26)13(23,24)11(19,20)9(15)16/h3,9H,4-6H2,1-2H3,(H,27,28)
InChIKeyCJWMAJUDYAGFCL-UHFFFAOYSA-N
XLogP5.29
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.26
LogP ≤ 55.29
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'}

Analyze N-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctyl)-2-ethylbut-2-enamide with MolForge

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Related Compounds

N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-2-methylprop-2-enamide
CID 21020709
N-[2-(Heptadecafluorooctyl)ethyl]methacrylamide
CID 21020719
N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-2-methylprop-2-enamide
CID 21020725
N-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-2-methylprop-2-enamide
CID 21020731
2-methyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)prop-2-enamide
CID 54101305
2-methyl-N-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)prop-2-enamide
CID 59018873
(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
2-methyl-N-(7,7,8,8,9,9,10,10,10-nonafluorodecyl)prop-2-enamide
CID 59779563
N-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)-2-methylprop-2-enamide
CID 59892538
(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
2-methyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-pentacosafluorotetradecyl)prop-2-enamide
CID 60105107
4-(5,5-difluoropentyl)-2,3-dihydro-1H-pyridin-6-one
CID 68344485

Frequently Asked Questions

What is the IUPAC name of N-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctyl)-2-ethylbut-2-enamide?
The IUPAC name of N-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctyl)-2-ethylbut-2-enamide (CID 91595109) is N-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctyl)-2-ethylbut-2-enamide.
What is the SMILES notation for N-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctyl)-2-ethylbut-2-enamide?
The canonical SMILES for N-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctyl)-2-ethylbut-2-enamide is CC=C(CC)C(=O)NCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of N-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctyl)-2-ethylbut-2-enamide?
The InChIKey is CJWMAJUDYAGFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F12NO/c1-3-7(4-2)8(28)27-6-5-10(17,18)12(21,22)14(25,26)13(23,24)11(19,20)9(15)16/h3,9H,4-6H2,1-2H3,(H,27,28).
What are the key properties of N-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctyl)-2-ethylbut-2-enamide?
N-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctyl)-2-ethylbut-2-enamide has a molecular weight of 441.26 g/mol, XLogP of 5.29, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluorooctyl)-2-ethylbut-2-enamide is sourced from PubChem (CID 91595109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).