N-butyl-2-methylidene-N-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)butanamide

C15H20F9NO — CID 58454465

IUPACN-butyl-2-methylidene-N-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)butanamide
SMILESC=C(CC)C(=O)N(CCCC)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H20F9NO/c1-4-6-8-25(11(26)10(3)5-2)9-7-12(16,17)13(18,19)14(20,21)15(22,23)24/h3-9H2,1-2H3
InChIKeyFOONREXOLRWRRN-UHFFFAOYSA-N
MW401.31 g/mol
LogP5.44
Rot. Bonds10

About N-butyl-2-methylidene-N-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)butanamide

N-butyl-2-methylidene-N-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)butanamide (PubChem CID 58454465) has the molecular formula C15H20F9NO and a molecular weight of 401.31 g/mol. Its IUPAC name is N-butyl-2-methylidene-N-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)butanamide.

Molecular Properties

Compound NameN-butyl-2-methylidene-N-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)butanamide
PubChem CID58454465
Molecular FormulaC15H20F9NO
Molecular Weight401.31 g/mol
Exact Mass401.14
IUPAC NameN-butyl-2-methylidene-N-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)butanamide
SMILESC=C(CC)C(=O)N(CCCC)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H20F9NO/c1-4-6-8-25(11(26)10(3)5-2)9-7-12(16,17)13(18,19)14(20,21)15(22,23)24/h3-9H2,1-2H3
InChIKeyFOONREXOLRWRRN-UHFFFAOYSA-N
XLogP5.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.31
LogP ≤ 55.44
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-methylidene-N-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)butanamide?
The IUPAC name of N-butyl-2-methylidene-N-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)butanamide (CID 58454465) is N-butyl-2-methylidene-N-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)butanamide.
What is the SMILES notation for N-butyl-2-methylidene-N-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)butanamide?
The canonical SMILES for N-butyl-2-methylidene-N-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)butanamide is C=C(CC)C(=O)N(CCCC)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-butyl-2-methylidene-N-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)butanamide?
The InChIKey is FOONREXOLRWRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F9NO/c1-4-6-8-25(11(26)10(3)5-2)9-7-12(16,17)13(18,19)14(20,21)15(22,23)24/h3-9H2,1-2H3.
What are the key properties of N-butyl-2-methylidene-N-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)butanamide?
N-butyl-2-methylidene-N-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)butanamide has a molecular weight of 401.31 g/mol, XLogP of 5.44, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-methylidene-N-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)butanamide is sourced from PubChem (CID 58454465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).