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

C19H25BF3NO3 — CID 171905793

IUPAC(4,4-difluoropiperidin-1-yl)-[2-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
SMILESCc1cc(C(=O)N2CCC(F)(F)CC2)c(F)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H25BF3NO3/c1-12-10-13(16(25)24-8-6-19(22,23)7-9-24)15(21)11-14(12)20-26-17(2,3)18(4,5)27-20/h10-11H,6-9H2,1-5H3
InChIKeyLDDHYKJOXHIKAK-UHFFFAOYSA-N
MW383.22 g/mol
LogP3.30
Rot. Bonds2

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

(4,4-difluoropiperidin-1-yl)-[2-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (PubChem CID 171905793) has the molecular formula C19H25BF3NO3 and a molecular weight of 383.22 g/mol. Its IUPAC name is (4,4-difluoropiperidin-1-yl)-[2-fluoro-5-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-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
PubChem CID171905793
Molecular FormulaC19H25BF3NO3
Molecular Weight383.22 g/mol
Exact Mass383.19
IUPAC Name(4,4-difluoropiperidin-1-yl)-[2-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
SMILESCc1cc(C(=O)N2CCC(F)(F)CC2)c(F)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H25BF3NO3/c1-12-10-13(16(25)24-8-6-19(22,23)7-9-24)15(21)11-14(12)20-26-17(2,3)18(4,5)27-20/h10-11H,6-9H2,1-5H3
InChIKeyLDDHYKJOXHIKAK-UHFFFAOYSA-N
XLogP3.30
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.22
LogP ≤ 53.30
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-fluoro-5-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-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (CID 171905793) is (4,4-difluoropiperidin-1-yl)-[2-fluoro-5-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-fluoro-5-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-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone is Cc1cc(C(=O)N2CCC(F)(F)CC2)c(F)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of (4,4-difluoropiperidin-1-yl)-[2-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The InChIKey is LDDHYKJOXHIKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BF3NO3/c1-12-10-13(16(25)24-8-6-19(22,23)7-9-24)15(21)11-14(12)20-26-17(2,3)18(4,5)27-20/h10-11H,6-9H2,1-5H3.
What are the key properties of (4,4-difluoropiperidin-1-yl)-[2-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
(4,4-difluoropiperidin-1-yl)-[2-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone has a molecular weight of 383.22 g/mol, XLogP of 3.30, 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-fluoro-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone is sourced from PubChem (CID 171905793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).