(4,4-difluorocyclohexyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone

C18H28BF2NO3 — CID 166001227

IUPAC(4,4-difluorocyclohexyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCC1(C)OB(C2=CCN(C(=O)C3CCC(F)(F)CC3)CC2)OC1(C)C
InChIInChI=1S/C18H28BF2NO3/c1-16(2)17(3,4)25-19(24-16)14-7-11-22(12-8-14)15(23)13-5-9-18(20,21)10-6-13/h7,13H,5-6,8-12H2,1-4H3
InChIKeyROORHTKTOKYBEI-UHFFFAOYSA-N
MW355.23 g/mol
LogP3.60
Rot. Bonds2

About (4,4-difluorocyclohexyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone

(4,4-difluorocyclohexyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 166001227) has the molecular formula C18H28BF2NO3 and a molecular weight of 355.23 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Name(4,4-difluorocyclohexyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID166001227
Molecular FormulaC18H28BF2NO3
Molecular Weight355.23 g/mol
Exact Mass355.21
IUPAC Name(4,4-difluorocyclohexyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCC1(C)OB(C2=CCN(C(=O)C3CCC(F)(F)CC3)CC2)OC1(C)C
InChIInChI=1S/C18H28BF2NO3/c1-16(2)17(3,4)25-19(24-16)14-7-11-22(12-8-14)15(23)13-5-9-18(20,21)10-6-13/h7,13H,5-6,8-12H2,1-4H3
InChIKeyROORHTKTOKYBEI-UHFFFAOYSA-N
XLogP3.60
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 53.60
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-difluorocyclohexyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of (4,4-difluorocyclohexyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 166001227) is (4,4-difluorocyclohexyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone.
What is the SMILES notation for (4,4-difluorocyclohexyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for (4,4-difluorocyclohexyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone is CC1(C)OB(C2=CCN(C(=O)C3CCC(F)(F)CC3)CC2)OC1(C)C.
What is the InChIKey of (4,4-difluorocyclohexyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is ROORHTKTOKYBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BF2NO3/c1-16(2)17(3,4)25-19(24-16)14-7-11-22(12-8-14)15(23)13-5-9-18(20,21)10-6-13/h7,13H,5-6,8-12H2,1-4H3.
What are the key properties of (4,4-difluorocyclohexyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
(4,4-difluorocyclohexyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 355.23 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluorocyclohexyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 166001227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).