methyl-[4-[4-[(2,4,6-trifluorophenyl)methylamino]phenoxy]piperidin-1-yl]borinic acid

C19H22BF3N2O2 — CID 58899801

IUPACmethyl-[4-[4-[(2,4,6-trifluorophenyl)methylamino]phenoxy]piperidin-1-yl]borinic acid
SMILESCB(O)N1CCC(Oc2ccc(NCc3c(F)cc(F)cc3F)cc2)CC1
InChIInChI=1S/C19H22BF3N2O2/c1-20(26)25-8-6-16(7-9-25)27-15-4-2-14(3-5-15)24-12-17-18(22)10-13(21)11-19(17)23/h2-5,10-11,16,24,26H,6-9,12H2,1H3
InChIKeyWSVNPEGSCSCFLE-UHFFFAOYSA-N
MW378.20 g/mol
LogP3.67
Rot. Bonds6

About methyl-[4-[4-[(2,4,6-trifluorophenyl)methylamino]phenoxy]piperidin-1-yl]borinic acid

methyl-[4-[4-[(2,4,6-trifluorophenyl)methylamino]phenoxy]piperidin-1-yl]borinic acid (PubChem CID 58899801) has the molecular formula C19H22BF3N2O2 and a molecular weight of 378.20 g/mol. Its IUPAC name is methyl-[4-[4-[(2,4,6-trifluorophenyl)methylamino]phenoxy]piperidin-1-yl]borinic acid.

Molecular Properties

Compound Namemethyl-[4-[4-[(2,4,6-trifluorophenyl)methylamino]phenoxy]piperidin-1-yl]borinic acid
PubChem CID58899801
Molecular FormulaC19H22BF3N2O2
Molecular Weight378.20 g/mol
Exact Mass378.17
IUPAC Namemethyl-[4-[4-[(2,4,6-trifluorophenyl)methylamino]phenoxy]piperidin-1-yl]borinic acid
SMILESCB(O)N1CCC(Oc2ccc(NCc3c(F)cc(F)cc3F)cc2)CC1
InChIInChI=1S/C19H22BF3N2O2/c1-20(26)25-8-6-16(7-9-25)27-15-4-2-14(3-5-15)24-12-17-18(22)10-13(21)11-19(17)23/h2-5,10-11,16,24,26H,6-9,12H2,1H3
InChIKeyWSVNPEGSCSCFLE-UHFFFAOYSA-N
XLogP3.67
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.20
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[3-[4-(4-tert-butylcyclohexyl)oxyphenyl]pyrrolidin-1-yl]-methylborinic acid
CID 123813686
[4-[4-[C-(5-fluoro-2-pyridinyl)-N-methoxycarbonimidoyl]phenoxy]piperidin-1-yl]-methylborinic acid
CID 76696820
2-[4-[(4-cyclopentyloxyanilino)methyl]-3,5-dimethylpyrazol-1-yl]ethanol
CID 110905762
4-cyclopentyloxy-N-prop-2-ynylaniline
CID 63953479
3-[4-(4-fluorophenoxy)piperidin-1-yl]propan-1-ol
CID 111381858
tert-butyl 4-[(4-cyclopropyloxyphenyl)methylcarbamoyl-[(2,4-difluorophenyl)methyl]amino]piperidine-1-carboxylate;molecular hydrogen
CID 167565996
tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]piperidine-1-carboxylate
CID 23366945
4-(3,5-difluorophenoxy)-1-ethylpiperidine
CID 143394651
N-[2-(3,5-difluorophenyl)ethyl]-N'-methyl-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109427778
1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methylbutan-1-one
CID 110396913
4-cyclopentyloxy-N-[(1-methylpyrrol-2-yl)methyl]aniline
CID 62132218
[4-[4-(4-fluorophenoxy)piperidine-1-carbonyl]phenyl]methylurea
CID 119133486

Frequently Asked Questions

What is the IUPAC name of methyl-[4-[4-[(2,4,6-trifluorophenyl)methylamino]phenoxy]piperidin-1-yl]borinic acid?
The IUPAC name of methyl-[4-[4-[(2,4,6-trifluorophenyl)methylamino]phenoxy]piperidin-1-yl]borinic acid (CID 58899801) is methyl-[4-[4-[(2,4,6-trifluorophenyl)methylamino]phenoxy]piperidin-1-yl]borinic acid.
What is the SMILES notation for methyl-[4-[4-[(2,4,6-trifluorophenyl)methylamino]phenoxy]piperidin-1-yl]borinic acid?
The canonical SMILES for methyl-[4-[4-[(2,4,6-trifluorophenyl)methylamino]phenoxy]piperidin-1-yl]borinic acid is CB(O)N1CCC(Oc2ccc(NCc3c(F)cc(F)cc3F)cc2)CC1.
What is the InChIKey of methyl-[4-[4-[(2,4,6-trifluorophenyl)methylamino]phenoxy]piperidin-1-yl]borinic acid?
The InChIKey is WSVNPEGSCSCFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BF3N2O2/c1-20(26)25-8-6-16(7-9-25)27-15-4-2-14(3-5-15)24-12-17-18(22)10-13(21)11-19(17)23/h2-5,10-11,16,24,26H,6-9,12H2,1H3.
What are the key properties of methyl-[4-[4-[(2,4,6-trifluorophenyl)methylamino]phenoxy]piperidin-1-yl]borinic acid?
methyl-[4-[4-[(2,4,6-trifluorophenyl)methylamino]phenoxy]piperidin-1-yl]borinic acid has a molecular weight of 378.20 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[4-[4-[(2,4,6-trifluorophenyl)methylamino]phenoxy]piperidin-1-yl]borinic acid is sourced from PubChem (CID 58899801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).