[4-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy]boronic acid

C12H16BF2NO3 — CID 175501708

IUPAC[4-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy]boronic acid
SMILESOB(O)Oc1ccc(CN2CCC(F)(F)CC2)cc1
InChIInChI=1S/C12H16BF2NO3/c14-12(15)5-7-16(8-6-12)9-10-1-3-11(4-2-10)19-13(17)18/h1-4,17-18H,5-9H2
InChIKeyVSSVJEZOBDGCPA-UHFFFAOYSA-N
MW271.07 g/mol
LogP1.27
Rot. Bonds4

About [4-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy]boronic acid

[4-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy]boronic acid (PubChem CID 175501708) has the molecular formula C12H16BF2NO3 and a molecular weight of 271.07 g/mol. Its IUPAC name is [4-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy]boronic acid.

Molecular Properties

Compound Name[4-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy]boronic acid
PubChem CID175501708
Molecular FormulaC12H16BF2NO3
Molecular Weight271.07 g/mol
Exact Mass271.12
IUPAC Name[4-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy]boronic acid
SMILESOB(O)Oc1ccc(CN2CCC(F)(F)CC2)cc1
InChIInChI=1S/C12H16BF2NO3/c14-12(15)5-7-16(8-6-12)9-10-1-3-11(4-2-10)19-13(17)18/h1-4,17-18H,5-9H2
InChIKeyVSSVJEZOBDGCPA-UHFFFAOYSA-N
XLogP1.27
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.07
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]boronic acid
CID 142762161
4,4-difluoro-1-[(4-fluorophenyl)methyl]piperidine
CID 58243431
1-[(4-chlorophenyl)methyl]-4,4-difluoropiperidine
CID 165493052
(2R)-2-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy]propanoic acid
CID 99952667
4-[(4,4-difluoropiperidin-1-yl)methyl]-N-methylaniline
CID 116991205
1-[(3-bromophenyl)methyl]-4,4-difluoropiperidine
CID 86686688
5-[(4,4-difluoropiperidin-1-yl)methyl]-2-methylpyridine
CID 143579558
4,4-difluoro-1-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperidine
CID 77098042
1-[(5-bromonaphthalen-2-yl)methyl]-4,4-difluoropiperidine
CID 171396789
3-[(4,4-difluoropiperidin-1-yl)methyl]pyridine
CID 117007748
[3-[(4-methylpiperazin-1-yl)methyl]phenoxy]boronic acid
CID 142785031
3-[(4,4-difluoropiperidin-1-yl)methyl]-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidin-3-ol
CID 132772030

Frequently Asked Questions

What is the IUPAC name of [4-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy]boronic acid?
The IUPAC name of [4-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy]boronic acid (CID 175501708) is [4-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy]boronic acid.
What is the SMILES notation for [4-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy]boronic acid?
The canonical SMILES for [4-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy]boronic acid is OB(O)Oc1ccc(CN2CCC(F)(F)CC2)cc1.
What is the InChIKey of [4-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy]boronic acid?
The InChIKey is VSSVJEZOBDGCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BF2NO3/c14-12(15)5-7-16(8-6-12)9-10-1-3-11(4-2-10)19-13(17)18/h1-4,17-18H,5-9H2.
What are the key properties of [4-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy]boronic acid?
[4-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy]boronic acid has a molecular weight of 271.07 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy]boronic acid is sourced from PubChem (CID 175501708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).