fluorooxy-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]borinic acid

C12H17BFNO4 — CID 141328570

IUPACfluorooxy-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]borinic acid
SMILESCC(C)(C)OC(=O)NCc1ccc(B(O)OF)cc1
InChIInChI=1S/C12H17BFNO4/c1-12(2,3)18-11(16)15-8-9-4-6-10(7-5-9)13(17)19-14/h4-7,17H,8H2,1-3H3,(H,15,16)
InChIKeyQREDBAOWTKHERB-UHFFFAOYSA-N
MW269.08 g/mol
LogP1.30
Rot. Bonds4

About fluorooxy-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]borinic acid

fluorooxy-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]borinic acid (PubChem CID 141328570) has the molecular formula C12H17BFNO4 and a molecular weight of 269.08 g/mol. Its IUPAC name is fluorooxy-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]borinic acid.

Molecular Properties

Compound Namefluorooxy-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]borinic acid
PubChem CID141328570
Molecular FormulaC12H17BFNO4
Molecular Weight269.08 g/mol
Exact Mass269.12
IUPAC Namefluorooxy-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]borinic acid
SMILESCC(C)(C)OC(=O)NCc1ccc(B(O)OF)cc1
InChIInChI=1S/C12H17BFNO4/c1-12(2,3)18-11(16)15-8-9-4-6-10(7-5-9)13(17)19-14/h4-7,17H,8H2,1-3H3,(H,15,16)
InChIKeyQREDBAOWTKHERB-UHFFFAOYSA-N
XLogP1.30
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.08
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
CID 164529549
tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 63787638
tert-butyl N-[[4-(3-hydroxypropylamino)phenyl]methyl]carbamate
CID 82539735
tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 20739774
tert-butyl N-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]methyl]carbamate
CID 58495494
tert-butyl N-[[4-(3-hydrazinylpropyl)phenyl]methyl]carbamate
CID 142209832
tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
CID 52904827
tert-butyl N-[[4-[(S)-methylsulfinyl]phenyl]methyl]carbamate
CID 95974235
tert-butyl N-[[4-[(diaminoamino)methyl]phenyl]methyl]carbamate
CID 166772321
methanidyl-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]azanium
CID 87107169
tert-butyl N-[(4-ethenylphenyl)methyl]carbamate
CID 86169082
tert-butyl N-[[4-(cyanomethyl)phenyl]methyl]carbamate
CID 131850271

Frequently Asked Questions

What is the IUPAC name of fluorooxy-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]borinic acid?
The IUPAC name of fluorooxy-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]borinic acid (CID 141328570) is fluorooxy-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]borinic acid.
What is the SMILES notation for fluorooxy-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]borinic acid?
The canonical SMILES for fluorooxy-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]borinic acid is CC(C)(C)OC(=O)NCc1ccc(B(O)OF)cc1.
What is the InChIKey of fluorooxy-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]borinic acid?
The InChIKey is QREDBAOWTKHERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BFNO4/c1-12(2,3)18-11(16)15-8-9-4-6-10(7-5-9)13(17)19-14/h4-7,17H,8H2,1-3H3,(H,15,16).
What are the key properties of fluorooxy-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]borinic acid?
fluorooxy-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]borinic acid has a molecular weight of 269.08 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for fluorooxy-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]borinic acid is sourced from PubChem (CID 141328570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).