(Z)-N-[5-[[2-[fluoro(methyl)boranyl]-3-pyridinyl]oxy]pentyl]-N-methyl-4-oxobut-2-enamide

C16H22BFN2O3 — CID 142846530

IUPAC(Z)-N-[5-[[2-[fluoro(methyl)boranyl]-3-pyridinyl]oxy]pentyl]-N-methyl-4-oxobut-2-enamide
SMILESCB(F)c1ncccc1OCCCCCN(C)C(=O)/C=C\C=O
InChIInChI=1S/C16H22BFN2O3/c1-17(18)16-14(8-6-10-19-16)23-13-5-3-4-11-20(2)15(22)9-7-12-21/h6-10,12H,3-5,11,13H2,1-2H3/b9-7-
InChIKeyNWFTWDZDDLOLAK-CLFYSBASSA-N
MW320.17 g/mol
LogP1.64
Rot. Bonds10

About (Z)-N-[5-[[2-[fluoro(methyl)boranyl]-3-pyridinyl]oxy]pentyl]-N-methyl-4-oxobut-2-enamide

(Z)-N-[5-[[2-[fluoro(methyl)boranyl]-3-pyridinyl]oxy]pentyl]-N-methyl-4-oxobut-2-enamide (PubChem CID 142846530) has the molecular formula C16H22BFN2O3 and a molecular weight of 320.17 g/mol. Its IUPAC name is (Z)-N-[5-[[2-[fluoro(methyl)boranyl]-3-pyridinyl]oxy]pentyl]-N-methyl-4-oxobut-2-enamide.

Molecular Properties

Compound Name(Z)-N-[5-[[2-[fluoro(methyl)boranyl]-3-pyridinyl]oxy]pentyl]-N-methyl-4-oxobut-2-enamide
PubChem CID142846530
Molecular FormulaC16H22BFN2O3
Molecular Weight320.17 g/mol
Exact Mass320.17
IUPAC Name(Z)-N-[5-[[2-[fluoro(methyl)boranyl]-3-pyridinyl]oxy]pentyl]-N-methyl-4-oxobut-2-enamide
SMILESCB(F)c1ncccc1OCCCCCN(C)C(=O)/C=C\C=O
InChIInChI=1S/C16H22BFN2O3/c1-17(18)16-14(8-6-10-19-16)23-13-5-3-4-11-20(2)15(22)9-7-12-21/h6-10,12H,3-5,11,13H2,1-2H3/b9-7-
InChIKeyNWFTWDZDDLOLAK-CLFYSBASSA-N
XLogP1.64
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.17
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[5-[[2-[fluoro(methyl)boranyl]-3-pyridinyl]oxy]pentyl]-N-methyl-4-oxobut-2-enamide?
The IUPAC name of (Z)-N-[5-[[2-[fluoro(methyl)boranyl]-3-pyridinyl]oxy]pentyl]-N-methyl-4-oxobut-2-enamide (CID 142846530) is (Z)-N-[5-[[2-[fluoro(methyl)boranyl]-3-pyridinyl]oxy]pentyl]-N-methyl-4-oxobut-2-enamide.
What is the SMILES notation for (Z)-N-[5-[[2-[fluoro(methyl)boranyl]-3-pyridinyl]oxy]pentyl]-N-methyl-4-oxobut-2-enamide?
The canonical SMILES for (Z)-N-[5-[[2-[fluoro(methyl)boranyl]-3-pyridinyl]oxy]pentyl]-N-methyl-4-oxobut-2-enamide is CB(F)c1ncccc1OCCCCCN(C)C(=O)/C=C\C=O.
What is the InChIKey of (Z)-N-[5-[[2-[fluoro(methyl)boranyl]-3-pyridinyl]oxy]pentyl]-N-methyl-4-oxobut-2-enamide?
The InChIKey is NWFTWDZDDLOLAK-CLFYSBASSA-N. The full InChI is InChI=1S/C16H22BFN2O3/c1-17(18)16-14(8-6-10-19-16)23-13-5-3-4-11-20(2)15(22)9-7-12-21/h6-10,12H,3-5,11,13H2,1-2H3/b9-7-.
What are the key properties of (Z)-N-[5-[[2-[fluoro(methyl)boranyl]-3-pyridinyl]oxy]pentyl]-N-methyl-4-oxobut-2-enamide?
(Z)-N-[5-[[2-[fluoro(methyl)boranyl]-3-pyridinyl]oxy]pentyl]-N-methyl-4-oxobut-2-enamide has a molecular weight of 320.17 g/mol, XLogP of 1.64, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[5-[[2-[fluoro(methyl)boranyl]-3-pyridinyl]oxy]pentyl]-N-methyl-4-oxobut-2-enamide is sourced from PubChem (CID 142846530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).