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

C12H6F17NO — CID 21020713

IUPACN-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)prop-2-enamide
SMILESC=CC(=O)NCC(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/C12H6F17NO/c1-2-4(31)30-3-5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h2H,1,3H2,(H,30,31)
InChIKeyLUKYHRZNIWNPHS-UHFFFAOYSA-N
MW503.15 g/mol
LogP5.30
Rot. Bonds9

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

N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)prop-2-enamide (PubChem CID 21020713) has the molecular formula C12H6F17NO and a molecular weight of 503.15 g/mol. Its IUPAC name is 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-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)prop-2-enamide
PubChem CID21020713
Molecular FormulaC12H6F17NO
Molecular Weight503.15 g/mol
Exact Mass503.02
IUPAC NameN-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)prop-2-enamide
SMILESC=CC(=O)NCC(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/C12H6F17NO/c1-2-4(31)30-3-5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h2H,1,3H2,(H,30,31)
InChIKeyLUKYHRZNIWNPHS-UHFFFAOYSA-N
XLogP5.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.15
LogP ≤ 55.30
H-Bond Donors ≤ 51
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-(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-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)prop-2-enamide (CID 21020713) is 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-(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-(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)NCC(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-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)prop-2-enamide?
The InChIKey is LUKYHRZNIWNPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F17NO/c1-2-4(31)30-3-5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h2H,1,3H2,(H,30,31).
What are the key properties of N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)prop-2-enamide?
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 503.15 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 21020713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).