1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]piperidin-2-one

C18H23BF3NO3 — CID 75486712

IUPAC1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]piperidin-2-one
SMILESCC1(C)OB(c2ccc(N3CCCCC3=O)cc2C(F)(F)F)OC1(C)C
InChIInChI=1S/C18H23BF3NO3/c1-16(2)17(3,4)26-19(25-16)14-9-8-12(11-13(14)18(20,21)22)23-10-6-5-7-15(23)24/h8-9,11H,5-7,10H2,1-4H3
InChIKeyMDXMHZNDZQDJAP-UHFFFAOYSA-N
MW369.19 g/mol
LogP3.52
Rot. Bonds2

About 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]piperidin-2-one

1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]piperidin-2-one (PubChem CID 75486712) has the molecular formula C18H23BF3NO3 and a molecular weight of 369.19 g/mol. Its IUPAC name is 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]piperidin-2-one.

Molecular Properties

Compound Name1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]piperidin-2-one
PubChem CID75486712
Molecular FormulaC18H23BF3NO3
Molecular Weight369.19 g/mol
Exact Mass369.17
IUPAC Name1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]piperidin-2-one
SMILESCC1(C)OB(c2ccc(N3CCCCC3=O)cc2C(F)(F)F)OC1(C)C
InChIInChI=1S/C18H23BF3NO3/c1-16(2)17(3,4)26-19(25-16)14-9-8-12(11-13(14)18(20,21)22)23-10-6-5-7-15(23)24/h8-9,11H,5-7,10H2,1-4H3
InChIKeyMDXMHZNDZQDJAP-UHFFFAOYSA-N
XLogP3.52
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.19
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 70195701
1-[5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one
CID 166609122
1-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one
CID 166609103
1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 166609128
1-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one
CID 75486864
1-[4-(trifluoromethyl)phenyl]azepan-2-one
CID 154102957
1-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]pyrrolidin-2-one
CID 171111943
1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790
1-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one
CID 166609170
1-(4-amino-3-bromophenyl)piperidin-2-one
CID 82864557
2-(2-oxopyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 131270405
N-cyclopentyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 165368859

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]piperidin-2-one?
The IUPAC name of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]piperidin-2-one (CID 75486712) is 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]piperidin-2-one.
What is the SMILES notation for 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]piperidin-2-one?
The canonical SMILES for 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]piperidin-2-one is CC1(C)OB(c2ccc(N3CCCCC3=O)cc2C(F)(F)F)OC1(C)C.
What is the InChIKey of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]piperidin-2-one?
The InChIKey is MDXMHZNDZQDJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BF3NO3/c1-16(2)17(3,4)26-19(25-16)14-9-8-12(11-13(14)18(20,21)22)23-10-6-5-7-15(23)24/h8-9,11H,5-7,10H2,1-4H3.
What are the key properties of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]piperidin-2-one?
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]piperidin-2-one has a molecular weight of 369.19 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]piperidin-2-one is sourced from PubChem (CID 75486712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).