N-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)-N-methylprop-2-enamide

C16H10F21NO — CID 59892568

IUPACN-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)CCC(F)(F)C(F)(F)C(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/C16H10F21NO/c1-3-6(39)38(2)5-4-7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)15(33,34)16(35,36)37/h3H,1,4-5H2,2H3
InChIKeyCWSXUNBYMKSHQJ-UHFFFAOYSA-N
MW631.22 g/mol
LogP7.30
Rot. Bonds12

About N-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)-N-methylprop-2-enamide

N-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)-N-methylprop-2-enamide (PubChem CID 59892568) has the molecular formula C16H10F21NO and a molecular weight of 631.22 g/mol. Its IUPAC name is N-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)-N-methylprop-2-enamide
PubChem CID59892568
Molecular FormulaC16H10F21NO
Molecular Weight631.22 g/mol
Exact Mass631.04
IUPAC NameN-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)CCC(F)(F)C(F)(F)C(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/C16H10F21NO/c1-3-6(39)38(2)5-4-7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)15(33,34)16(35,36)37/h3H,1,4-5H2,2H3
InChIKeyCWSXUNBYMKSHQJ-UHFFFAOYSA-N
XLogP7.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.22
LogP ≤ 57.30
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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Frequently Asked Questions

What is the IUPAC name of N-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)-N-methylprop-2-enamide?
The IUPAC name of N-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)-N-methylprop-2-enamide (CID 59892568) is N-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)-N-methylprop-2-enamide.
What is the SMILES notation for N-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)-N-methylprop-2-enamide?
The canonical SMILES for N-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)-N-methylprop-2-enamide is C=CC(=O)N(C)CCC(F)(F)C(F)(F)C(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-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)-N-methylprop-2-enamide?
The InChIKey is CWSXUNBYMKSHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F21NO/c1-3-6(39)38(2)5-4-7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)15(33,34)16(35,36)37/h3H,1,4-5H2,2H3.
What are the key properties of N-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)-N-methylprop-2-enamide?
N-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)-N-methylprop-2-enamide has a molecular weight of 631.22 g/mol, XLogP of 7.30, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)-N-methylprop-2-enamide is sourced from PubChem (CID 59892568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).