1-(2,2-difluoropropyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine

C19H29BF2N2O2 — CID 163396690

IUPAC1-(2,2-difluoropropyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
SMILESCC(F)(F)CN1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1
InChIInChI=1S/C19H29BF2N2O2/c1-17(2)18(3,4)26-20(25-17)15-6-8-16(9-7-15)24-12-10-23(11-13-24)14-19(5,21)22/h6-9H,10-14H2,1-5H3
InChIKeyNJCGGWLOAMAGEK-UHFFFAOYSA-N
MW366.26 g/mol
LogP2.76
Rot. Bonds4

About 1-(2,2-difluoropropyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine

1-(2,2-difluoropropyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine (PubChem CID 163396690) has the molecular formula C19H29BF2N2O2 and a molecular weight of 366.26 g/mol. Its IUPAC name is 1-(2,2-difluoropropyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine.

Molecular Properties

Compound Name1-(2,2-difluoropropyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
PubChem CID163396690
Molecular FormulaC19H29BF2N2O2
Molecular Weight366.26 g/mol
Exact Mass366.23
IUPAC Name1-(2,2-difluoropropyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
SMILESCC(F)(F)CN1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1
InChIInChI=1S/C19H29BF2N2O2/c1-17(2)18(3,4)26-20(25-17)15-6-8-16(9-7-15)24-12-10-23(11-13-24)14-19(5,21)22/h6-9H,10-14H2,1-5H3
InChIKeyNJCGGWLOAMAGEK-UHFFFAOYSA-N
XLogP2.76
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 52.76
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 1-(2,2-difluoropropyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine?
The IUPAC name of 1-(2,2-difluoropropyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine (CID 163396690) is 1-(2,2-difluoropropyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine.
What is the SMILES notation for 1-(2,2-difluoropropyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine?
The canonical SMILES for 1-(2,2-difluoropropyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine is CC(F)(F)CN1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1.
What is the InChIKey of 1-(2,2-difluoropropyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine?
The InChIKey is NJCGGWLOAMAGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BF2N2O2/c1-17(2)18(3,4)26-20(25-17)15-6-8-16(9-7-15)24-12-10-23(11-13-24)14-19(5,21)22/h6-9H,10-14H2,1-5H3.
What are the key properties of 1-(2,2-difluoropropyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine?
1-(2,2-difluoropropyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine has a molecular weight of 366.26 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoropropyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine is sourced from PubChem (CID 163396690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).