4,4,4-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one

C15H23BF3NO3 — CID 142529731

IUPAC4,4,4-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
SMILESCC1(C)OB(C2=CCN(C(=O)CCC(F)(F)F)CC2)OC1(C)C
InChIInChI=1S/C15H23BF3NO3/c1-13(2)14(3,4)23-16(22-13)11-6-9-20(10-7-11)12(21)5-8-15(17,18)19/h6H,5,7-10H2,1-4H3
InChIKeyLNXGFRFNQMELLZ-UHFFFAOYSA-N
MW333.16 g/mol
LogP3.12
Rot. Bonds3

About 4,4,4-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one

4,4,4-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one (PubChem CID 142529731) has the molecular formula C15H23BF3NO3 and a molecular weight of 333.16 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
PubChem CID142529731
Molecular FormulaC15H23BF3NO3
Molecular Weight333.16 g/mol
Exact Mass333.17
IUPAC Name4,4,4-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
SMILESCC1(C)OB(C2=CCN(C(=O)CCC(F)(F)F)CC2)OC1(C)C
InChIInChI=1S/C15H23BF3NO3/c1-13(2)14(3,4)23-16(22-13)11-6-9-20(10-7-11)12(21)5-8-15(17,18)19/h6H,5,7-10H2,1-4H3
InChIKeyLNXGFRFNQMELLZ-UHFFFAOYSA-N
XLogP3.12
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.16
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one (CID 142529731) is 4,4,4-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one is CC1(C)OB(C2=CCN(C(=O)CCC(F)(F)F)CC2)OC1(C)C.
What is the InChIKey of 4,4,4-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The InChIKey is LNXGFRFNQMELLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BF3NO3/c1-13(2)14(3,4)23-16(22-13)11-6-9-20(10-7-11)12(21)5-8-15(17,18)19/h6H,5,7-10H2,1-4H3.
What are the key properties of 4,4,4-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
4,4,4-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one has a molecular weight of 333.16 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one is sourced from PubChem (CID 142529731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).