1-[6-[difluoro(phosphanyl)methyl]-2-ethyl-3-pyridinyl]butan-1-one;ethane

C16H28F2NOP — CID 143699558

IUPAC1-[6-[difluoro(phosphanyl)methyl]-2-ethyl-3-pyridinyl]butan-1-one;ethane
SMILESCC.CC.CCCC(=O)c1ccc(C(F)(F)P)nc1CC
InChIInChI=1S/C12H16F2NOP.2C2H6/c1-3-5-10(16)8-6-7-11(12(13,14)17)15-9(8)4-2;2*1-2/h6-7H,3-5,17H2,1-2H3;2*1-2H3
InChIKeyGYIVOIJELXPCSV-UHFFFAOYSA-N
MW319.38 g/mol
LogP5.60
Rot. Bonds5

About 1-[6-[difluoro(phosphanyl)methyl]-2-ethyl-3-pyridinyl]butan-1-one;ethane

1-[6-[difluoro(phosphanyl)methyl]-2-ethyl-3-pyridinyl]butan-1-one;ethane (PubChem CID 143699558) has the molecular formula C16H28F2NOP and a molecular weight of 319.38 g/mol. Its IUPAC name is 1-[6-[difluoro(phosphanyl)methyl]-2-ethyl-3-pyridinyl]butan-1-one;ethane.

Molecular Properties

Compound Name1-[6-[difluoro(phosphanyl)methyl]-2-ethyl-3-pyridinyl]butan-1-one;ethane
PubChem CID143699558
Molecular FormulaC16H28F2NOP
Molecular Weight319.38 g/mol
Exact Mass319.19
IUPAC Name1-[6-[difluoro(phosphanyl)methyl]-2-ethyl-3-pyridinyl]butan-1-one;ethane
SMILESCC.CC.CCCC(=O)c1ccc(C(F)(F)P)nc1CC
InChIInChI=1S/C12H16F2NOP.2C2H6/c1-3-5-10(16)8-6-7-11(12(13,14)17)15-9(8)4-2;2*1-2/h6-7H,3-5,17H2,1-2H3;2*1-2H3
InChIKeyGYIVOIJELXPCSV-UHFFFAOYSA-N
XLogP5.60
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.38
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[difluoro(phosphanyl)methyl]-2-ethyl-3-pyridinyl]butan-1-one;ethane?
The IUPAC name of 1-[6-[difluoro(phosphanyl)methyl]-2-ethyl-3-pyridinyl]butan-1-one;ethane (CID 143699558) is 1-[6-[difluoro(phosphanyl)methyl]-2-ethyl-3-pyridinyl]butan-1-one;ethane.
What is the SMILES notation for 1-[6-[difluoro(phosphanyl)methyl]-2-ethyl-3-pyridinyl]butan-1-one;ethane?
The canonical SMILES for 1-[6-[difluoro(phosphanyl)methyl]-2-ethyl-3-pyridinyl]butan-1-one;ethane is CC.CC.CCCC(=O)c1ccc(C(F)(F)P)nc1CC.
What is the InChIKey of 1-[6-[difluoro(phosphanyl)methyl]-2-ethyl-3-pyridinyl]butan-1-one;ethane?
The InChIKey is GYIVOIJELXPCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2NOP.2C2H6/c1-3-5-10(16)8-6-7-11(12(13,14)17)15-9(8)4-2;2*1-2/h6-7H,3-5,17H2,1-2H3;2*1-2H3.
What are the key properties of 1-[6-[difluoro(phosphanyl)methyl]-2-ethyl-3-pyridinyl]butan-1-one;ethane?
1-[6-[difluoro(phosphanyl)methyl]-2-ethyl-3-pyridinyl]butan-1-one;ethane has a molecular weight of 319.38 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[difluoro(phosphanyl)methyl]-2-ethyl-3-pyridinyl]butan-1-one;ethane is sourced from PubChem (CID 143699558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).