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

C17H16F17NO — CID 21020739

IUPACN-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)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/C17H16F17NO/c1-3-9(36)35(2)8-6-4-5-7-10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h3H,1,4-8H2,2H3
InChIKeyJVCQOBCLBUJRPW-UHFFFAOYSA-N
MW573.29 g/mol
LogP7.20
Rot. Bonds13

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

N-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)-N-methylprop-2-enamide (PubChem CID 21020739) has the molecular formula C17H16F17NO and a molecular weight of 573.29 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)-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)-N-methylprop-2-enamide
PubChem CID21020739
Molecular FormulaC17H16F17NO
Molecular Weight573.29 g/mol
Exact Mass573.10
IUPAC NameN-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)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/C17H16F17NO/c1-3-9(36)35(2)8-6-4-5-7-10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h3H,1,4-8H2,2H3
InChIKeyJVCQOBCLBUJRPW-UHFFFAOYSA-N
XLogP7.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.29
LogP ≤ 57.20
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)-N-methylprop-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)-N-methylprop-2-enamide (CID 21020739) is N-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)-N-methylprop-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)-N-methylprop-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)-N-methylprop-2-enamide is C=CC(=O)N(C)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)-N-methylprop-2-enamide?
The InChIKey is JVCQOBCLBUJRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F17NO/c1-3-9(36)35(2)8-6-4-5-7-10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h3H,1,4-8H2,2H3.
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)-N-methylprop-2-enamide?
N-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)-N-methylprop-2-enamide has a molecular weight of 573.29 g/mol, XLogP of 7.20, 13 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)-N-methylprop-2-enamide is sourced from PubChem (CID 21020739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).