2-amino-3-[[1-hydroxy-7-(trifluoromethyl)-3H-2,1-benzoxaborol-6-yl]oxy]-2-methylpropanenitrile

C12H12BF3N2O3 — CID 154066075

IUPAC2-amino-3-[[1-hydroxy-7-(trifluoromethyl)-3H-2,1-benzoxaborol-6-yl]oxy]-2-methylpropanenitrile
SMILESCC(N)(C#N)COc1ccc2c(c1C(F)(F)F)B(O)OC2
InChIInChI=1S/C12H12BF3N2O3/c1-11(18,5-17)6-20-8-3-2-7-4-21-13(19)10(7)9(8)12(14,15)16/h2-3,19H,4,6,18H2,1H3
InChIKeyRJEYDOGTBOLJNS-UHFFFAOYSA-N
MW300.05 g/mol
LogP0.54
Rot. Bonds3

About 2-amino-3-[[1-hydroxy-7-(trifluoromethyl)-3H-2,1-benzoxaborol-6-yl]oxy]-2-methylpropanenitrile

2-amino-3-[[1-hydroxy-7-(trifluoromethyl)-3H-2,1-benzoxaborol-6-yl]oxy]-2-methylpropanenitrile (PubChem CID 154066075) has the molecular formula C12H12BF3N2O3 and a molecular weight of 300.05 g/mol. Its IUPAC name is 2-amino-3-[[1-hydroxy-7-(trifluoromethyl)-3H-2,1-benzoxaborol-6-yl]oxy]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-amino-3-[[1-hydroxy-7-(trifluoromethyl)-3H-2,1-benzoxaborol-6-yl]oxy]-2-methylpropanenitrile
PubChem CID154066075
Molecular FormulaC12H12BF3N2O3
Molecular Weight300.05 g/mol
Exact Mass300.09
IUPAC Name2-amino-3-[[1-hydroxy-7-(trifluoromethyl)-3H-2,1-benzoxaborol-6-yl]oxy]-2-methylpropanenitrile
SMILESCC(N)(C#N)COc1ccc2c(c1C(F)(F)F)B(O)OC2
InChIInChI=1S/C12H12BF3N2O3/c1-11(18,5-17)6-20-8-3-2-7-4-21-13(19)10(7)9(8)12(14,15)16/h2-3,19H,4,6,18H2,1H3
InChIKeyRJEYDOGTBOLJNS-UHFFFAOYSA-N
XLogP0.54
TPSA88.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.05
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[(1-hydroxy-7-propan-2-yl-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile
CID 90458531
(2S)-2-amino-3-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile
CID 124672986
(2R)-2-amino-3-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile
CID 124672985
2-amino-3-[(7-chloro-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile
CID 90461931
(2R)-2-amino-3-[(7-chloro-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile
CID 124672971
1-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropan-2-amine
CID 90463589
(2S)-2-amino-3-[(7-chloro-1-hydroxy-4-methoxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-methylpropanenitrile
CID 124673024
1-hydroxy-7-(trifluoromethyl)-3H-2,1-benzoxaborol-6-ol
CID 90460836
N-[2-cyano-1-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-yl]-2-(trifluoromethoxy)benzamide
CID 90461993
N-[1-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-cyanopropan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide
CID 86304691
N-[2-cyano-1-[(1-hydroxy-7-phenyl-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 86304856
N-[(2S)-2-cyano-1-[(1-hydroxy-7-nitro-3H-2,1-benzoxaborol-6-yl)oxy]propan-2-yl]-4-(trifluoromethoxy)benzamide
CID 124672602

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[1-hydroxy-7-(trifluoromethyl)-3H-2,1-benzoxaborol-6-yl]oxy]-2-methylpropanenitrile?
The IUPAC name of 2-amino-3-[[1-hydroxy-7-(trifluoromethyl)-3H-2,1-benzoxaborol-6-yl]oxy]-2-methylpropanenitrile (CID 154066075) is 2-amino-3-[[1-hydroxy-7-(trifluoromethyl)-3H-2,1-benzoxaborol-6-yl]oxy]-2-methylpropanenitrile.
What is the SMILES notation for 2-amino-3-[[1-hydroxy-7-(trifluoromethyl)-3H-2,1-benzoxaborol-6-yl]oxy]-2-methylpropanenitrile?
The canonical SMILES for 2-amino-3-[[1-hydroxy-7-(trifluoromethyl)-3H-2,1-benzoxaborol-6-yl]oxy]-2-methylpropanenitrile is CC(N)(C#N)COc1ccc2c(c1C(F)(F)F)B(O)OC2.
What is the InChIKey of 2-amino-3-[[1-hydroxy-7-(trifluoromethyl)-3H-2,1-benzoxaborol-6-yl]oxy]-2-methylpropanenitrile?
The InChIKey is RJEYDOGTBOLJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BF3N2O3/c1-11(18,5-17)6-20-8-3-2-7-4-21-13(19)10(7)9(8)12(14,15)16/h2-3,19H,4,6,18H2,1H3.
What are the key properties of 2-amino-3-[[1-hydroxy-7-(trifluoromethyl)-3H-2,1-benzoxaborol-6-yl]oxy]-2-methylpropanenitrile?
2-amino-3-[[1-hydroxy-7-(trifluoromethyl)-3H-2,1-benzoxaborol-6-yl]oxy]-2-methylpropanenitrile has a molecular weight of 300.05 g/mol, XLogP of 0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[1-hydroxy-7-(trifluoromethyl)-3H-2,1-benzoxaborol-6-yl]oxy]-2-methylpropanenitrile is sourced from PubChem (CID 154066075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).