2-methyl-N-propyl-N-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)prop-2-enamide

C14H14F13NO — CID 59018747

IUPAC2-methyl-N-propyl-N-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)prop-2-enamide
SMILESC=C(C)C(=O)N(CCC)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H14F13NO/c1-4-5-28(8(29)7(2)3)6-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h2,4-6H2,1,3H3
InChIKeyOTLZRUXBMZFHCJ-UHFFFAOYSA-N
MW459.25 g/mol
LogP5.54
Rot. Bonds9

About 2-methyl-N-propyl-N-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)prop-2-enamide

2-methyl-N-propyl-N-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)prop-2-enamide (PubChem CID 59018747) has the molecular formula C14H14F13NO and a molecular weight of 459.25 g/mol. Its IUPAC name is 2-methyl-N-propyl-N-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)prop-2-enamide.

Molecular Properties

Compound Name2-methyl-N-propyl-N-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)prop-2-enamide
PubChem CID59018747
Molecular FormulaC14H14F13NO
Molecular Weight459.25 g/mol
Exact Mass459.09
IUPAC Name2-methyl-N-propyl-N-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)prop-2-enamide
SMILESC=C(C)C(=O)N(CCC)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H14F13NO/c1-4-5-28(8(29)7(2)3)6-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h2,4-6H2,1,3H3
InChIKeyOTLZRUXBMZFHCJ-UHFFFAOYSA-N
XLogP5.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.25
LogP ≤ 55.54
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,N-diethyl-2-(trifluoromethyl)prop-2-enamide
CID 134988475
3-Methyl-1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)pyrrole-2,5-dione
CID 20319913
2-Methyl-1-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)azepan-1-yl]prop-2-en-1-one
CID 20727673
2-Methyl-1-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aziridin-1-yl]prop-2-en-1-one
CID 20727675
2-Methyl-1-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aziridin-1-yl]prop-2-en-1-one
CID 20727676
2-Methyl-1-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 20727677
2-methyl-N-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)prop-2-enamide
CID 20727679
2-methyl-N-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)prop-2-enamide
CID 21020691
N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-2-methyl-N-propylprop-2-enamide
CID 21020708
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-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-N,2-dimethylprop-2-enamide
CID 21020710
N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-N-methylprop-2-enamide
CID 21020711

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-propyl-N-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)prop-2-enamide?
The IUPAC name of 2-methyl-N-propyl-N-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)prop-2-enamide (CID 59018747) is 2-methyl-N-propyl-N-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)prop-2-enamide.
What is the SMILES notation for 2-methyl-N-propyl-N-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)prop-2-enamide?
The canonical SMILES for 2-methyl-N-propyl-N-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)prop-2-enamide is C=C(C)C(=O)N(CCC)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-methyl-N-propyl-N-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)prop-2-enamide?
The InChIKey is OTLZRUXBMZFHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F13NO/c1-4-5-28(8(29)7(2)3)6-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h2,4-6H2,1,3H3.
What are the key properties of 2-methyl-N-propyl-N-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)prop-2-enamide?
2-methyl-N-propyl-N-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)prop-2-enamide has a molecular weight of 459.25 g/mol, XLogP of 5.54, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-propyl-N-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)prop-2-enamide is sourced from PubChem (CID 59018747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).