N-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)-2-methyl-N-propylprop-2-enamide

C20H22F17NO — CID 21020736

IUPACN-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)-2-methyl-N-propylprop-2-enamide
SMILESC=C(C)C(=O)N(CCC)CCCCCC(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/C20H22F17NO/c1-4-9-38(12(39)11(2)3)10-7-5-6-8-13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h2,4-10H2,1,3H3
InChIKeyIURSNGITIWEWFI-UHFFFAOYSA-N
MW615.37 g/mol
LogP8.37
Rot. Bonds15

About N-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)-2-methyl-N-propylprop-2-enamide

N-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)-2-methyl-N-propylprop-2-enamide (PubChem CID 21020736) has the molecular formula C20H22F17NO and a molecular weight of 615.37 g/mol. Its IUPAC name is N-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)-2-methyl-N-propylprop-2-enamide.

Molecular Properties

Compound NameN-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)-2-methyl-N-propylprop-2-enamide
PubChem CID21020736
Molecular FormulaC20H22F17NO
Molecular Weight615.37 g/mol
Exact Mass615.14
IUPAC NameN-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)-2-methyl-N-propylprop-2-enamide
SMILESC=C(C)C(=O)N(CCC)CCCCCC(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/C20H22F17NO/c1-4-9-38(12(39)11(2)3)10-7-5-6-8-13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h2,4-10H2,1,3H3
InChIKeyIURSNGITIWEWFI-UHFFFAOYSA-N
XLogP8.37
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.37
LogP ≤ 58.37
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-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)-2-methyl-N-propylprop-2-enamide?
The IUPAC name of N-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)-2-methyl-N-propylprop-2-enamide (CID 21020736) is N-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)-2-methyl-N-propylprop-2-enamide.
What is the SMILES notation for N-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)-2-methyl-N-propylprop-2-enamide?
The canonical SMILES for N-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)-2-methyl-N-propylprop-2-enamide is C=C(C)C(=O)N(CCC)CCCCCC(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-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)-2-methyl-N-propylprop-2-enamide?
The InChIKey is IURSNGITIWEWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F17NO/c1-4-9-38(12(39)11(2)3)10-7-5-6-8-13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h2,4-10H2,1,3H3.
What are the key properties of N-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)-2-methyl-N-propylprop-2-enamide?
N-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)-2-methyl-N-propylprop-2-enamide has a molecular weight of 615.37 g/mol, XLogP of 8.37, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)-2-methyl-N-propylprop-2-enamide is sourced from PubChem (CID 21020736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).