oxo-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methyl]borane

C12H14BF3N2O2 — CID 20701189

IUPACoxo-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methyl]borane
SMILESO=BCN1CCC(Oc2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C12H14BF3N2O2/c14-12(15,16)9-1-2-11(17-7-9)20-10-3-5-18(6-4-10)8-13-19/h1-2,7,10H,3-6,8H2
InChIKeyOMCJYPJCSRSGSI-UHFFFAOYSA-N
MW286.06 g/mol
LogP1.95
Rot. Bonds4

About oxo-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methyl]borane

oxo-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methyl]borane (PubChem CID 20701189) has the molecular formula C12H14BF3N2O2 and a molecular weight of 286.06 g/mol. Its IUPAC name is oxo-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methyl]borane.

Molecular Properties

Compound Nameoxo-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methyl]borane
PubChem CID20701189
Molecular FormulaC12H14BF3N2O2
Molecular Weight286.06 g/mol
Exact Mass286.11
IUPAC Nameoxo-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methyl]borane
SMILESO=BCN1CCC(Oc2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C12H14BF3N2O2/c14-12(15,16)9-1-2-11(17-7-9)20-10-3-5-18(6-4-10)8-13-19/h1-2,7,10H,3-6,8H2
InChIKeyOMCJYPJCSRSGSI-UHFFFAOYSA-N
XLogP1.95
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.06
LogP ≤ 51.95
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

5-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methyl]-1,2-oxazole
CID 167820245
2-(1-cyclopropylsulfonylazetidin-3-yl)oxy-5-(trifluoromethyl)pyridine
CID 122247778
2-[(3S)-1-pyridin-4-ylpyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine
CID 57057806
1-[4-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carbonyl]piperidin-1-yl]ethanone
CID 122247458
[(3R)-1,1-dioxothiolan-3-yl]-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 100672798
(2R)-2-phenoxy-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]propan-1-one
CID 97104981
5-methyl-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine
CID 75484484
1-[[6-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-3-pyridinyl]methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 45376291
[4,4-dimethyl-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]pentyl]carbamic acid
CID 175494603
N-thiophen-2-yl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxamide
CID 71798781
[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone
CID 97104983
CID 156815214
CID 156815214

Frequently Asked Questions

What is the IUPAC name of oxo-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methyl]borane?
The IUPAC name of oxo-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methyl]borane (CID 20701189) is oxo-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methyl]borane.
What is the SMILES notation for oxo-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methyl]borane?
The canonical SMILES for oxo-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methyl]borane is O=BCN1CCC(Oc2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of oxo-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methyl]borane?
The InChIKey is OMCJYPJCSRSGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BF3N2O2/c14-12(15,16)9-1-2-11(17-7-9)20-10-3-5-18(6-4-10)8-13-19/h1-2,7,10H,3-6,8H2.
What are the key properties of oxo-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methyl]borane?
oxo-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methyl]borane has a molecular weight of 286.06 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxo-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methyl]borane is sourced from PubChem (CID 20701189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).