[2-(2,2-dimethylpropyl)-5-fluorophenyl]-methylborinic acid

C12H18BFO — CID 158120577

IUPAC[2-(2,2-dimethylpropyl)-5-fluorophenyl]-methylborinic acid
SMILESCB(O)c1cc(F)ccc1CC(C)(C)C
InChIInChI=1S/C12H18BFO/c1-12(2,3)8-9-5-6-10(14)7-11(9)13(4)15/h5-7,15H,8H2,1-4H3
InChIKeySWAPPVXIXVHWCT-UHFFFAOYSA-N
MW208.09 g/mol
LogP2.23
Rot. Bonds2

About [2-(2,2-dimethylpropyl)-5-fluorophenyl]-methylborinic acid

[2-(2,2-dimethylpropyl)-5-fluorophenyl]-methylborinic acid (PubChem CID 158120577) has the molecular formula C12H18BFO and a molecular weight of 208.09 g/mol. Its IUPAC name is [2-(2,2-dimethylpropyl)-5-fluorophenyl]-methylborinic acid.

Molecular Properties

Compound Name[2-(2,2-dimethylpropyl)-5-fluorophenyl]-methylborinic acid
PubChem CID158120577
Molecular FormulaC12H18BFO
Molecular Weight208.09 g/mol
Exact Mass208.14
IUPAC Name[2-(2,2-dimethylpropyl)-5-fluorophenyl]-methylborinic acid
SMILESCB(O)c1cc(F)ccc1CC(C)(C)C
InChIInChI=1S/C12H18BFO/c1-12(2,3)8-9-5-6-10(14)7-11(9)13(4)15/h5-7,15H,8H2,1-4H3
InChIKeySWAPPVXIXVHWCT-UHFFFAOYSA-N
XLogP2.23
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.09
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,2-dimethylpropyl)phenyl]-methylborinic acid
CID 90141675
[5-(2,2-dimethylpropyl)-2,4-difluorophenyl]boronic acid
CID 158120575
(2-ethyl-4-fluorophenyl)boronic acid
CID 90206315
(2-tert-butyl-5-fluorophenyl)boronic acid
CID 174006795
[5-fluoro-2-(2-hydroxypropan-2-yl)phenyl]boronic acid
CID 55265948
[5-fluoro-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]boronic acid
CID 54970873
[2-[(4-tert-butylpiperidin-1-yl)methyl]-5-fluorophenyl]boronic acid
CID 62091617
[2-[[di(propan-2-yl)amino]methyl]-5-fluorophenyl]boronic acid
CID 53216526
1-(2-ethyl-5-fluorophenyl)-2-methylpropan-2-amine
CID 84773708
4-(2,2-dimethylpropyl)-3-fluoroaniline
CID 121316201
[5-fluoro-2-[(4-methylpiperidin-1-yl)methyl]phenyl]boronic acid
CID 54970709
[2-(azepan-1-ylmethyl)-5-fluorophenyl]boronic acid
CID 54970471

Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dimethylpropyl)-5-fluorophenyl]-methylborinic acid?
The IUPAC name of [2-(2,2-dimethylpropyl)-5-fluorophenyl]-methylborinic acid (CID 158120577) is [2-(2,2-dimethylpropyl)-5-fluorophenyl]-methylborinic acid.
What is the SMILES notation for [2-(2,2-dimethylpropyl)-5-fluorophenyl]-methylborinic acid?
The canonical SMILES for [2-(2,2-dimethylpropyl)-5-fluorophenyl]-methylborinic acid is CB(O)c1cc(F)ccc1CC(C)(C)C.
What is the InChIKey of [2-(2,2-dimethylpropyl)-5-fluorophenyl]-methylborinic acid?
The InChIKey is SWAPPVXIXVHWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BFO/c1-12(2,3)8-9-5-6-10(14)7-11(9)13(4)15/h5-7,15H,8H2,1-4H3.
What are the key properties of [2-(2,2-dimethylpropyl)-5-fluorophenyl]-methylborinic acid?
[2-(2,2-dimethylpropyl)-5-fluorophenyl]-methylborinic acid has a molecular weight of 208.09 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-dimethylpropyl)-5-fluorophenyl]-methylborinic acid is sourced from PubChem (CID 158120577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).