(4,4-difluoropiperidin-1-yl)-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone

C19H26BF2NO3 — CID 166611419

IUPAC(4,4-difluoropiperidin-1-yl)-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C19H26BF2NO3/c1-13-12-14(20-25-17(2,3)18(4,5)26-20)6-7-15(13)16(24)23-10-8-19(21,22)9-11-23/h6-7,12H,8-11H2,1-5H3
InChIKeyKBVAYKJIBLBTOK-UHFFFAOYSA-N
MW365.23 g/mol
LogP3.17
Rot. Bonds2

About (4,4-difluoropiperidin-1-yl)-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone

(4,4-difluoropiperidin-1-yl)-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (PubChem CID 166611419) has the molecular formula C19H26BF2NO3 and a molecular weight of 365.23 g/mol. Its IUPAC name is (4,4-difluoropiperidin-1-yl)-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone.

Molecular Properties

Compound Name(4,4-difluoropiperidin-1-yl)-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
PubChem CID166611419
Molecular FormulaC19H26BF2NO3
Molecular Weight365.23 g/mol
Exact Mass365.20
IUPAC Name(4,4-difluoropiperidin-1-yl)-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C19H26BF2NO3/c1-13-12-14(20-25-17(2,3)18(4,5)26-20)6-7-15(13)16(24)23-10-8-19(21,22)9-11-23/h6-7,12H,8-11H2,1-5H3
InChIKeyKBVAYKJIBLBTOK-UHFFFAOYSA-N
XLogP3.17
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.23
LogP ≤ 53.17
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-difluoropiperidin-1-yl)-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The IUPAC name of (4,4-difluoropiperidin-1-yl)-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (CID 166611419) is (4,4-difluoropiperidin-1-yl)-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone.
What is the SMILES notation for (4,4-difluoropiperidin-1-yl)-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The canonical SMILES for (4,4-difluoropiperidin-1-yl)-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone is Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C(=O)N1CCC(F)(F)CC1.
What is the InChIKey of (4,4-difluoropiperidin-1-yl)-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The InChIKey is KBVAYKJIBLBTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BF2NO3/c1-13-12-14(20-25-17(2,3)18(4,5)26-20)6-7-15(13)16(24)23-10-8-19(21,22)9-11-23/h6-7,12H,8-11H2,1-5H3.
What are the key properties of (4,4-difluoropiperidin-1-yl)-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
(4,4-difluoropiperidin-1-yl)-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone has a molecular weight of 365.23 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoropiperidin-1-yl)-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone is sourced from PubChem (CID 166611419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).