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

C19H23BF5NO4 — CID 168678164

IUPAC(3,3-difluoropiperidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]methanone
SMILESCC1(C)OB(c2ccc(C(=O)N3CCCC(F)(F)C3)c(OC(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C19H23BF5NO4/c1-16(2)17(3,4)30-20(29-16)12-6-7-13(14(10-12)28-19(23,24)25)15(27)26-9-5-8-18(21,22)11-26/h6-7,10H,5,8-9,11H2,1-4H3
InChIKeyUDTLWJRAGOPCAT-UHFFFAOYSA-N
MW435.20 g/mol
LogP3.76
Rot. Bonds3

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

(3,3-difluoropiperidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]methanone (PubChem CID 168678164) has the molecular formula C19H23BF5NO4 and a molecular weight of 435.20 g/mol. Its IUPAC name is (3,3-difluoropiperidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name(3,3-difluoropiperidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]methanone
PubChem CID168678164
Molecular FormulaC19H23BF5NO4
Molecular Weight435.20 g/mol
Exact Mass435.16
IUPAC Name(3,3-difluoropiperidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]methanone
SMILESCC1(C)OB(c2ccc(C(=O)N3CCCC(F)(F)C3)c(OC(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C19H23BF5NO4/c1-16(2)17(3,4)30-20(29-16)12-6-7-13(14(10-12)28-19(23,24)25)15(27)26-9-5-8-18(21,22)11-26/h6-7,10H,5,8-9,11H2,1-4H3
InChIKeyUDTLWJRAGOPCAT-UHFFFAOYSA-N
XLogP3.76
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.20
LogP ≤ 53.76
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 (3,3-difluoropiperidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of (3,3-difluoropiperidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]methanone (CID 168678164) is (3,3-difluoropiperidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for (3,3-difluoropiperidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for (3,3-difluoropiperidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]methanone is CC1(C)OB(c2ccc(C(=O)N3CCCC(F)(F)C3)c(OC(F)(F)F)c2)OC1(C)C.
What is the InChIKey of (3,3-difluoropiperidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]methanone?
The InChIKey is UDTLWJRAGOPCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BF5NO4/c1-16(2)17(3,4)30-20(29-16)12-6-7-13(14(10-12)28-19(23,24)25)15(27)26-9-5-8-18(21,22)11-26/h6-7,10H,5,8-9,11H2,1-4H3.
What are the key properties of (3,3-difluoropiperidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]methanone?
(3,3-difluoropiperidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]methanone has a molecular weight of 435.20 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoropiperidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 168678164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).