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

C20H28BFN2O3 — CID 163396719

IUPAC(2-fluorocyclopropyl)-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]methanone
SMILESCC1(C)OB(c2ccc(N3CCN(C(=O)C4CC4F)CC3)cc2)OC1(C)C
InChIInChI=1S/C20H28BFN2O3/c1-19(2)20(3,4)27-21(26-19)14-5-7-15(8-6-14)23-9-11-24(12-10-23)18(25)16-13-17(16)22/h5-8,16-17H,9-13H2,1-4H3
InChIKeySCKUZJILWYPEIC-UHFFFAOYSA-N
MW374.27 g/mol
LogP1.99
Rot. Bonds3

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

(2-fluorocyclopropyl)-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]methanone (PubChem CID 163396719) has the molecular formula C20H28BFN2O3 and a molecular weight of 374.27 g/mol. Its IUPAC name is (2-fluorocyclopropyl)-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-fluorocyclopropyl)-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]methanone
PubChem CID163396719
Molecular FormulaC20H28BFN2O3
Molecular Weight374.27 g/mol
Exact Mass374.22
IUPAC Name(2-fluorocyclopropyl)-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]methanone
SMILESCC1(C)OB(c2ccc(N3CCN(C(=O)C4CC4F)CC3)cc2)OC1(C)C
InChIInChI=1S/C20H28BFN2O3/c1-19(2)20(3,4)27-21(26-19)14-5-7-15(8-6-14)23-9-11-24(12-10-23)18(25)16-13-17(16)22/h5-8,16-17H,9-13H2,1-4H3
InChIKeySCKUZJILWYPEIC-UHFFFAOYSA-N
XLogP1.99
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.27
LogP ≤ 51.99
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 (2-fluorocyclopropyl)-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of (2-fluorocyclopropyl)-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]methanone (CID 163396719) is (2-fluorocyclopropyl)-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-fluorocyclopropyl)-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for (2-fluorocyclopropyl)-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]methanone is CC1(C)OB(c2ccc(N3CCN(C(=O)C4CC4F)CC3)cc2)OC1(C)C.
What is the InChIKey of (2-fluorocyclopropyl)-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]methanone?
The InChIKey is SCKUZJILWYPEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BFN2O3/c1-19(2)20(3,4)27-21(26-19)14-5-7-15(8-6-14)23-9-11-24(12-10-23)18(25)16-13-17(16)22/h5-8,16-17H,9-13H2,1-4H3.
What are the key properties of (2-fluorocyclopropyl)-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]methanone?
(2-fluorocyclopropyl)-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]methanone has a molecular weight of 374.27 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorocyclopropyl)-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 163396719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).