5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(3,3,3-trifluoropropyl)pyridin-2-one

C14H19BF3NO3 — CID 150802397

IUPAC5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(3,3,3-trifluoropropyl)pyridin-2-one
SMILESCC1(C)OB(c2ccc(=O)n(CCC(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C14H19BF3NO3/c1-12(2)13(3,4)22-15(21-12)10-5-6-11(20)19(9-10)8-7-14(16,17)18/h5-6,9H,7-8H2,1-4H3
InChIKeyKGDKOFXQZUESJI-UHFFFAOYSA-N
MW317.12 g/mol
LogP2.10
Rot. Bonds3

About 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(3,3,3-trifluoropropyl)pyridin-2-one

5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(3,3,3-trifluoropropyl)pyridin-2-one (PubChem CID 150802397) has the molecular formula C14H19BF3NO3 and a molecular weight of 317.12 g/mol. Its IUPAC name is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(3,3,3-trifluoropropyl)pyridin-2-one.

Molecular Properties

Compound Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(3,3,3-trifluoropropyl)pyridin-2-one
PubChem CID150802397
Molecular FormulaC14H19BF3NO3
Molecular Weight317.12 g/mol
Exact Mass317.14
IUPAC Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(3,3,3-trifluoropropyl)pyridin-2-one
SMILESCC1(C)OB(c2ccc(=O)n(CCC(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C14H19BF3NO3/c1-12(2)13(3,4)22-15(21-12)10-5-6-11(20)19(9-10)8-7-14(16,17)18/h5-6,9H,7-8H2,1-4H3
InChIKeyKGDKOFXQZUESJI-UHFFFAOYSA-N
XLogP2.10
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.12
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(3,3,3-trifluoropropyl)pyridin-2-one?
The IUPAC name of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(3,3,3-trifluoropropyl)pyridin-2-one (CID 150802397) is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(3,3,3-trifluoropropyl)pyridin-2-one.
What is the SMILES notation for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(3,3,3-trifluoropropyl)pyridin-2-one?
The canonical SMILES for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(3,3,3-trifluoropropyl)pyridin-2-one is CC1(C)OB(c2ccc(=O)n(CCC(F)(F)F)c2)OC1(C)C.
What is the InChIKey of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(3,3,3-trifluoropropyl)pyridin-2-one?
The InChIKey is KGDKOFXQZUESJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BF3NO3/c1-12(2)13(3,4)22-15(21-12)10-5-6-11(20)19(9-10)8-7-14(16,17)18/h5-6,9H,7-8H2,1-4H3.
What are the key properties of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(3,3,3-trifluoropropyl)pyridin-2-one?
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(3,3,3-trifluoropropyl)pyridin-2-one has a molecular weight of 317.12 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(3,3,3-trifluoropropyl)pyridin-2-one is sourced from PubChem (CID 150802397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).