piperidin-2-ylmethoxy-bis[4-(trifluoromethyl)phenyl]borane

C20H20BF6NO — CID 101217839

IUPACpiperidin-2-ylmethoxy-bis[4-(trifluoromethyl)phenyl]borane
SMILESFC(F)(F)c1ccc(B(OCC2CCCCN2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H20BF6NO/c22-19(23,24)14-4-8-16(9-5-14)21(29-13-18-3-1-2-12-28-18)17-10-6-15(7-11-17)20(25,26)27/h4-11,18,28H,1-3,12-13H2
InChIKeyGBKGCWAQWCGUDC-UHFFFAOYSA-N
MW415.19 g/mol
LogP3.99
Rot. Bonds5

About piperidin-2-ylmethoxy-bis[4-(trifluoromethyl)phenyl]borane

piperidin-2-ylmethoxy-bis[4-(trifluoromethyl)phenyl]borane (PubChem CID 101217839) has the molecular formula C20H20BF6NO and a molecular weight of 415.19 g/mol. Its IUPAC name is piperidin-2-ylmethoxy-bis[4-(trifluoromethyl)phenyl]borane.

Molecular Properties

Compound Namepiperidin-2-ylmethoxy-bis[4-(trifluoromethyl)phenyl]borane
PubChem CID101217839
Molecular FormulaC20H20BF6NO
Molecular Weight415.19 g/mol
Exact Mass415.15
IUPAC Namepiperidin-2-ylmethoxy-bis[4-(trifluoromethyl)phenyl]borane
SMILESFC(F)(F)c1ccc(B(OCC2CCCCN2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H20BF6NO/c22-19(23,24)14-4-8-16(9-5-14)21(29-13-18-3-1-2-12-28-18)17-10-6-15(7-11-17)20(25,26)27/h4-11,18,28H,1-3,12-13H2
InChIKeyGBKGCWAQWCGUDC-UHFFFAOYSA-N
XLogP3.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.19
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[4-(trifluoromethyl)phenoxy]methyl]pyrrolidine
CID 102820030
2-[[4-(trifluoromethyl)phenoxy]methyl]pyrrolidine;hydrochloride
CID 129319981
2-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine
CID 43150630
2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidine;hydrochloride
CID 69001620
4-[phenyl(pyrrolidin-2-ylmethoxy)boranyl]phenol
CID 59273428
(2R)-2-[[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]pyrrolidine;hydrochloride
CID 68998882
2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 62115930
2-(2,2,2-trifluoroethoxymethyl)piperidine
CID 24702991
2-[4-(trifluoromethyl)phenyl]azepane
CID 3972899
2-chloro-N-(piperidin-2-ylmethyl)-4-(trifluoromethyl)aniline
CID 106633355
2-[1-[4-(trifluoromethyl)phenoxy]ethyl]piperidine
CID 117051326
4-(piperidin-2-ylmethoxy)-2-(trifluoromethyl)benzonitrile
CID 62349150

Frequently Asked Questions

What is the IUPAC name of piperidin-2-ylmethoxy-bis[4-(trifluoromethyl)phenyl]borane?
The IUPAC name of piperidin-2-ylmethoxy-bis[4-(trifluoromethyl)phenyl]borane (CID 101217839) is piperidin-2-ylmethoxy-bis[4-(trifluoromethyl)phenyl]borane.
What is the SMILES notation for piperidin-2-ylmethoxy-bis[4-(trifluoromethyl)phenyl]borane?
The canonical SMILES for piperidin-2-ylmethoxy-bis[4-(trifluoromethyl)phenyl]borane is FC(F)(F)c1ccc(B(OCC2CCCCN2)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of piperidin-2-ylmethoxy-bis[4-(trifluoromethyl)phenyl]borane?
The InChIKey is GBKGCWAQWCGUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BF6NO/c22-19(23,24)14-4-8-16(9-5-14)21(29-13-18-3-1-2-12-28-18)17-10-6-15(7-11-17)20(25,26)27/h4-11,18,28H,1-3,12-13H2.
What are the key properties of piperidin-2-ylmethoxy-bis[4-(trifluoromethyl)phenyl]borane?
piperidin-2-ylmethoxy-bis[4-(trifluoromethyl)phenyl]borane has a molecular weight of 415.19 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-2-ylmethoxy-bis[4-(trifluoromethyl)phenyl]borane is sourced from PubChem (CID 101217839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).