N-butyl-N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)prop-2-enamide

C16H14F17NO — CID 21020751

IUPACN-butyl-N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)prop-2-enamide
SMILESC=CC(=O)N(CCCC)CC(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/C16H14F17NO/c1-3-5-6-34(8(35)4-2)7-9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h4H,2-3,5-7H2,1H3
InChIKeyZTOLOXWCSGRZRY-UHFFFAOYSA-N
MW559.26 g/mol
LogP6.81
Rot. Bonds12

About N-butyl-N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)prop-2-enamide

N-butyl-N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)prop-2-enamide (PubChem CID 21020751) has the molecular formula C16H14F17NO and a molecular weight of 559.26 g/mol. Its IUPAC name is N-butyl-N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)prop-2-enamide.

Molecular Properties

Compound NameN-butyl-N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)prop-2-enamide
PubChem CID21020751
Molecular FormulaC16H14F17NO
Molecular Weight559.26 g/mol
Exact Mass559.08
IUPAC NameN-butyl-N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)prop-2-enamide
SMILESC=CC(=O)N(CCCC)CC(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/C16H14F17NO/c1-3-5-6-34(8(35)4-2)7-9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h4H,2-3,5-7H2,1H3
InChIKeyZTOLOXWCSGRZRY-UHFFFAOYSA-N
XLogP6.81
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.26
LogP ≤ 56.81
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-N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)prop-2-enamide?
The IUPAC name of N-butyl-N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)prop-2-enamide (CID 21020751) is N-butyl-N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)prop-2-enamide.
What is the SMILES notation for N-butyl-N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)prop-2-enamide?
The canonical SMILES for N-butyl-N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)prop-2-enamide is C=CC(=O)N(CCCC)CC(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-butyl-N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)prop-2-enamide?
The InChIKey is ZTOLOXWCSGRZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F17NO/c1-3-5-6-34(8(35)4-2)7-9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h4H,2-3,5-7H2,1H3.
What are the key properties of N-butyl-N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)prop-2-enamide?
N-butyl-N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)prop-2-enamide has a molecular weight of 559.26 g/mol, XLogP of 6.81, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)prop-2-enamide is sourced from PubChem (CID 21020751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).