[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]boronic acid

C13H18BF3N2O2 — CID 62966668

IUPAC[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]boronic acid
SMILESOB(O)c1ccc(CN2CCN(CC(F)(F)F)CC2)cc1
InChIInChI=1S/C13H18BF3N2O2/c15-13(16,17)10-19-7-5-18(6-8-19)9-11-1-3-12(4-2-11)14(20)21/h1-4,20-21H,5-10H2
InChIKeyFCSQTCARLWMZJX-UHFFFAOYSA-N
MW302.10 g/mol
LogP0.05
Rot. Bonds4

About [4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]boronic acid

[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]boronic acid (PubChem CID 62966668) has the molecular formula C13H18BF3N2O2 and a molecular weight of 302.10 g/mol. Its IUPAC name is [4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]boronic acid
PubChem CID62966668
Molecular FormulaC13H18BF3N2O2
Molecular Weight302.10 g/mol
Exact Mass302.14
IUPAC Name[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]boronic acid
SMILESOB(O)c1ccc(CN2CCN(CC(F)(F)F)CC2)cc1
InChIInChI=1S/C13H18BF3N2O2/c15-13(16,17)10-19-7-5-18(6-8-19)9-11-1-3-12(4-2-11)14(20)21/h1-4,20-21H,5-10H2
InChIKeyFCSQTCARLWMZJX-UHFFFAOYSA-N
XLogP0.05
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.10
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]boronic acid
CID 54971095
1-[(4-bromophenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine
CID 52542822
4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]benzoic acid;dihydrochloride
CID 139211314
[4-(piperidin-1-ylmethyl)phenyl]boronic acid;hydrochloride
CID 56773619
1-[[4-(2-methylpropyl)phenyl]methyl]-4-(2,2,2-trifluoroethyl)piperazine
CID 155207572
2-chloro-4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenol
CID 82979240
[4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]boronic acid
CID 62932300
[4-[(4-ethylpiperidin-1-yl)methyl]phenyl]boronic acid
CID 54971109
[4-[[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methyl]phenyl]boronic acid
CID 68627108
[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]boronic acid
CID 54970577
1-[(3-bromophenyl)methyl]-4-(2,2,2-trifluoroethyl)piperazine
CID 60705102
1,4,7,10-tetrakis[(4-fluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293981

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]boronic acid?
The IUPAC name of [4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]boronic acid (CID 62966668) is [4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]boronic acid?
The canonical SMILES for [4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]boronic acid is OB(O)c1ccc(CN2CCN(CC(F)(F)F)CC2)cc1.
What is the InChIKey of [4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]boronic acid?
The InChIKey is FCSQTCARLWMZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BF3N2O2/c15-13(16,17)10-19-7-5-18(6-8-19)9-11-1-3-12(4-2-11)14(20)21/h1-4,20-21H,5-10H2.
What are the key properties of [4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]boronic acid?
[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]boronic acid has a molecular weight of 302.10 g/mol, XLogP of 0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]boronic acid is sourced from PubChem (CID 62966668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).