N-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-2-methyl-N-propylprop-2-enamide

C19H20F17NO — CID 21020730

IUPACN-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-2-methyl-N-propylprop-2-enamide
SMILESC=C(C)C(=O)N(CCC)CCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H20F17NO/c1-4-8-37(11(38)10(2)3)9-6-5-7-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h2,4-9H2,1,3H3
InChIKeyPQEHHDCLENPCMD-UHFFFAOYSA-N
MW601.34 g/mol
LogP7.98
Rot. Bonds14

About N-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-2-methyl-N-propylprop-2-enamide

N-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-2-methyl-N-propylprop-2-enamide (PubChem CID 21020730) has the molecular formula C19H20F17NO and a molecular weight of 601.34 g/mol. Its IUPAC name is N-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-2-methyl-N-propylprop-2-enamide.

Molecular Properties

Compound NameN-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-2-methyl-N-propylprop-2-enamide
PubChem CID21020730
Molecular FormulaC19H20F17NO
Molecular Weight601.34 g/mol
Exact Mass601.13
IUPAC NameN-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-2-methyl-N-propylprop-2-enamide
SMILESC=C(C)C(=O)N(CCC)CCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H20F17NO/c1-4-8-37(11(38)10(2)3)9-6-5-7-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h2,4-9H2,1,3H3
InChIKeyPQEHHDCLENPCMD-UHFFFAOYSA-N
XLogP7.98
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.34
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-2-methyl-N-propylprop-2-enamide?
The IUPAC name of N-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-2-methyl-N-propylprop-2-enamide (CID 21020730) is N-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-2-methyl-N-propylprop-2-enamide.
What is the SMILES notation for N-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-2-methyl-N-propylprop-2-enamide?
The canonical SMILES for N-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-2-methyl-N-propylprop-2-enamide is C=C(C)C(=O)N(CCC)CCCCC(F)(F)C(F)(F)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-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-2-methyl-N-propylprop-2-enamide?
The InChIKey is PQEHHDCLENPCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F17NO/c1-4-8-37(11(38)10(2)3)9-6-5-7-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h2,4-9H2,1,3H3.
What are the key properties of N-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-2-methyl-N-propylprop-2-enamide?
N-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-2-methyl-N-propylprop-2-enamide has a molecular weight of 601.34 g/mol, XLogP of 7.98, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-2-methyl-N-propylprop-2-enamide is sourced from PubChem (CID 21020730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).