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

C19H28BF3N2O2 — CID 175475051

IUPAC1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(2,3,3-trifluoropropyl)piperazine
SMILESCC1(C)OB(c2ccc(N3CCN(CC(F)C(F)F)CC3)cc2)OC1(C)C
InChIInChI=1S/C19H28BF3N2O2/c1-18(2)19(3,4)27-20(26-18)14-5-7-15(8-6-14)25-11-9-24(10-12-25)13-16(21)17(22)23/h5-8,16-17H,9-13H2,1-4H3
InChIKeySADDEPFCGKMSMQ-UHFFFAOYSA-N
MW384.25 g/mol
LogP2.71
Rot. Bonds5

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

1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(2,3,3-trifluoropropyl)piperazine (PubChem CID 175475051) has the molecular formula C19H28BF3N2O2 and a molecular weight of 384.25 g/mol. Its IUPAC name is 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(2,3,3-trifluoropropyl)piperazine.

Molecular Properties

Compound Name1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(2,3,3-trifluoropropyl)piperazine
PubChem CID175475051
Molecular FormulaC19H28BF3N2O2
Molecular Weight384.25 g/mol
Exact Mass384.22
IUPAC Name1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(2,3,3-trifluoropropyl)piperazine
SMILESCC1(C)OB(c2ccc(N3CCN(CC(F)C(F)F)CC3)cc2)OC1(C)C
InChIInChI=1S/C19H28BF3N2O2/c1-18(2)19(3,4)27-20(26-18)14-5-7-15(8-6-14)25-11-9-24(10-12-25)13-16(21)17(22)23/h5-8,16-17H,9-13H2,1-4H3
InChIKeySADDEPFCGKMSMQ-UHFFFAOYSA-N
XLogP2.71
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.25
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-diethoxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
CID 140882045
1-(2,2-difluoropropyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
CID 163396690
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
CID 2795361
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-[[1-(trifluoromethyl)cyclopropyl]methyl]piperazine
CID 163396789
1-(4-bromophenyl)-4-ethylpiperazine;1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
CID 160638542
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 4961250
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;hydrochloride
CID 75176021
1-[4-(2-methylbutyl)phenyl]-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
CID 151656721
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-one
CID 86710933
(3R)-3-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine
CID 89449024
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6-dihydro-2H-pyridine
CID 58449644
tert-butyl-dimethyl-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]oxysilane
CID 163388633

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(2,3,3-trifluoropropyl)piperazine?
The IUPAC name of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(2,3,3-trifluoropropyl)piperazine (CID 175475051) is 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(2,3,3-trifluoropropyl)piperazine.
What is the SMILES notation for 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(2,3,3-trifluoropropyl)piperazine?
The canonical SMILES for 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(2,3,3-trifluoropropyl)piperazine is CC1(C)OB(c2ccc(N3CCN(CC(F)C(F)F)CC3)cc2)OC1(C)C.
What is the InChIKey of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(2,3,3-trifluoropropyl)piperazine?
The InChIKey is SADDEPFCGKMSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BF3N2O2/c1-18(2)19(3,4)27-20(26-18)14-5-7-15(8-6-14)25-11-9-24(10-12-25)13-16(21)17(22)23/h5-8,16-17H,9-13H2,1-4H3.
What are the key properties of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(2,3,3-trifluoropropyl)piperazine?
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(2,3,3-trifluoropropyl)piperazine has a molecular weight of 384.25 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(2,3,3-trifluoropropyl)piperazine is sourced from PubChem (CID 175475051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).