2-methyl-1-[2-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)piperidin-1-yl]prop-2-en-1-one

C14H16F9NO — CID 59018871

IUPAC2-methyl-1-[2-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)piperidin-1-yl]prop-2-en-1-one
SMILESC=C(C)C(=O)N1CCCCC1(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H16F9NO/c1-8(2)9(25)24-7-5-4-6-10(24,3)11(15,16)12(17,18)13(19,20)14(21,22)23/h1,4-7H2,2-3H3
InChIKeyONYFDDCGSCFJBS-UHFFFAOYSA-N
MW385.27 g/mol
LogP4.80
Rot. Bonds4

About 2-methyl-1-[2-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)piperidin-1-yl]prop-2-en-1-one

2-methyl-1-[2-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 59018871) has the molecular formula C14H16F9NO and a molecular weight of 385.27 g/mol. Its IUPAC name is 2-methyl-1-[2-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-methyl-1-[2-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)piperidin-1-yl]prop-2-en-1-one
PubChem CID59018871
Molecular FormulaC14H16F9NO
Molecular Weight385.27 g/mol
Exact Mass385.11
IUPAC Name2-methyl-1-[2-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)piperidin-1-yl]prop-2-en-1-one
SMILESC=C(C)C(=O)N1CCCCC1(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H16F9NO/c1-8(2)9(25)24-7-5-4-6-10(24,3)11(15,16)12(17,18)13(19,20)14(21,22)23/h1,4-7H2,2-3H3
InChIKeyONYFDDCGSCFJBS-UHFFFAOYSA-N
XLogP4.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.27
LogP ≤ 54.80
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 2-methyl-1-[2-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 2-methyl-1-[2-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)piperidin-1-yl]prop-2-en-1-one (CID 59018871) is 2-methyl-1-[2-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 2-methyl-1-[2-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 2-methyl-1-[2-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)piperidin-1-yl]prop-2-en-1-one is C=C(C)C(=O)N1CCCCC1(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-methyl-1-[2-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is ONYFDDCGSCFJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F9NO/c1-8(2)9(25)24-7-5-4-6-10(24,3)11(15,16)12(17,18)13(19,20)14(21,22)23/h1,4-7H2,2-3H3.
What are the key properties of 2-methyl-1-[2-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)piperidin-1-yl]prop-2-en-1-one?
2-methyl-1-[2-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 385.27 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 59018871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).