N-butyl-2-methyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)prop-2-enamide

C16H18F13NO — CID 59165186

IUPACN-butyl-2-methyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)prop-2-enamide
SMILESC=C(C)C(=O)N(CCCC)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H18F13NO/c1-4-5-7-30(10(31)9(2)3)8-6-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h2,4-8H2,1,3H3
InChIKeyZCCPCMYKOPDJSL-UHFFFAOYSA-N
MW487.30 g/mol
LogP6.32
Rot. Bonds11

About N-butyl-2-methyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)prop-2-enamide

N-butyl-2-methyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)prop-2-enamide (PubChem CID 59165186) has the molecular formula C16H18F13NO and a molecular weight of 487.30 g/mol. Its IUPAC name is N-butyl-2-methyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)prop-2-enamide.

Molecular Properties

Compound NameN-butyl-2-methyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)prop-2-enamide
PubChem CID59165186
Molecular FormulaC16H18F13NO
Molecular Weight487.30 g/mol
Exact Mass487.12
IUPAC NameN-butyl-2-methyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)prop-2-enamide
SMILESC=C(C)C(=O)N(CCCC)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H18F13NO/c1-4-5-7-30(10(31)9(2)3)8-6-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h2,4-8H2,1,3H3
InChIKeyZCCPCMYKOPDJSL-UHFFFAOYSA-N
XLogP6.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.30
LogP ≤ 56.32
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-butyl-2-methyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)prop-2-enamide?
The IUPAC name of N-butyl-2-methyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)prop-2-enamide (CID 59165186) is N-butyl-2-methyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)prop-2-enamide.
What is the SMILES notation for N-butyl-2-methyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)prop-2-enamide?
The canonical SMILES for N-butyl-2-methyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)prop-2-enamide is C=C(C)C(=O)N(CCCC)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-butyl-2-methyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)prop-2-enamide?
The InChIKey is ZCCPCMYKOPDJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F13NO/c1-4-5-7-30(10(31)9(2)3)8-6-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h2,4-8H2,1,3H3.
What are the key properties of N-butyl-2-methyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)prop-2-enamide?
N-butyl-2-methyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)prop-2-enamide has a molecular weight of 487.30 g/mol, XLogP of 6.32, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-methyl-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)prop-2-enamide is sourced from PubChem (CID 59165186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).