N-methyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-en-2-yl)prop-2-enamide

C12H8F13NO — CID 58454627

IUPACN-methyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-en-2-yl)prop-2-enamide
SMILESC=CC(=O)N(C)C(=C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H8F13NO/c1-4-6(27)26(3)5(2)7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h4H,1-2H2,3H3
InChIKeyCAEIEMZETZENQK-UHFFFAOYSA-N
MW429.18 g/mol
LogP4.88
Rot. Bonds7

About N-methyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-en-2-yl)prop-2-enamide

N-methyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-en-2-yl)prop-2-enamide (PubChem CID 58454627) has the molecular formula C12H8F13NO and a molecular weight of 429.18 g/mol. Its IUPAC name is N-methyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-en-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-methyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-en-2-yl)prop-2-enamide
PubChem CID58454627
Molecular FormulaC12H8F13NO
Molecular Weight429.18 g/mol
Exact Mass429.04
IUPAC NameN-methyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-en-2-yl)prop-2-enamide
SMILESC=CC(=O)N(C)C(=C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H8F13NO/c1-4-6(27)26(3)5(2)7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h4H,1-2H2,3H3
InChIKeyCAEIEMZETZENQK-UHFFFAOYSA-N
XLogP4.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.18
LogP ≤ 54.88
H-Bond Donors ≤ 50
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

N-methyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)prop-2-enamide
CID 21020776
1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-icosafluorodec-1-ene;prop-2-enoic acid
CID 175128551
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-methylidenedecanal
CID 173112301
ethenyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methylideneoctanoate
CID 174856325
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,25-pentacontafluoropentacosan-13-one
CID 158650223
N,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluoro-N-[1,1,2,2,3,3-hexafluoro-3-(methylamino)propyl]octanamide
CID 162538905
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecan-2-yl prop-2-enoate
CID 21257919
2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-tetracosafluorotridec-1-ene
CID 162345261
2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-dotriacontafluoroheptadec-1-ene
CID 162345633
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontafluoro(1,2-13C2)hexadecanoic acid
CID 165363579
2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodec-1-ene
CID 175705428
1-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl(methyl)amino]ethyl prop-2-enoate
CID 121454157

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-en-2-yl)prop-2-enamide?
The IUPAC name of N-methyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-en-2-yl)prop-2-enamide (CID 58454627) is N-methyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-en-2-yl)prop-2-enamide.
What is the SMILES notation for N-methyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-en-2-yl)prop-2-enamide?
The canonical SMILES for N-methyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-en-2-yl)prop-2-enamide is C=CC(=O)N(C)C(=C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-methyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-en-2-yl)prop-2-enamide?
The InChIKey is CAEIEMZETZENQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F13NO/c1-4-6(27)26(3)5(2)7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h4H,1-2H2,3H3.
What are the key properties of N-methyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-en-2-yl)prop-2-enamide?
N-methyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-en-2-yl)prop-2-enamide has a molecular weight of 429.18 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-en-2-yl)prop-2-enamide is sourced from PubChem (CID 58454627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).