N-ethyl-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-amine

C9H11BFNO2 — CID 101473074

IUPACN-ethyl-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-amine
SMILESCCNc1cc2c(cc1F)COB2O
InChIInChI=1S/C9H11BFNO2/c1-2-12-9-4-7-6(3-8(9)11)5-14-10(7)13/h3-4,12-13H,2,5H2,1H3
InChIKeyPLUDGSCVFMVWJU-UHFFFAOYSA-N
MW195.00 g/mol
LogP0.48
Rot. Bonds2

About N-ethyl-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-amine

N-ethyl-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-amine (PubChem CID 101473074) has the molecular formula C9H11BFNO2 and a molecular weight of 195.00 g/mol. Its IUPAC name is N-ethyl-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-amine.

Molecular Properties

Compound NameN-ethyl-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-amine
PubChem CID101473074
Molecular FormulaC9H11BFNO2
Molecular Weight195.00 g/mol
Exact Mass195.09
IUPAC NameN-ethyl-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-amine
SMILESCCNc1cc2c(cc1F)COB2O
InChIInChI=1S/C9H11BFNO2/c1-2-12-9-4-7-6(3-8(9)11)5-14-10(7)13/h3-4,12-13H,2,5H2,1H3
InChIKeyPLUDGSCVFMVWJU-UHFFFAOYSA-N
XLogP0.48
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.00
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)urea
CID 50939825
1-benzyl-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)urea
CID 70791951
4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N-methylaniline
CID 164626810
4-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline
CID 164629053
6-(phenylamino)benzo[c][1,2]oxaborol-1(3H)-ol
CID 54587116
4-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline
CID 164613566
4-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N-methylaniline
CID 164616111
4-[[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]methyl]benzonitrile
CID 145262355
1-hydroxy-N-[[2-(trifluoromethyl)phenyl]methyl]-3H-2,1-benzoxaborol-6-amine
CID 72375425
N-(1-Hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-6-yl)hexanamide
CID 168276662
(4-(Methylamino)phenyl)methanol
CID 12128786
3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]propanoic acid
CID 286503

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-amine?
The IUPAC name of N-ethyl-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-amine (CID 101473074) is N-ethyl-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-amine.
What is the SMILES notation for N-ethyl-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-amine?
The canonical SMILES for N-ethyl-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-amine is CCNc1cc2c(cc1F)COB2O.
What is the InChIKey of N-ethyl-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-amine?
The InChIKey is PLUDGSCVFMVWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BFNO2/c1-2-12-9-4-7-6(3-8(9)11)5-14-10(7)13/h3-4,12-13H,2,5H2,1H3.
What are the key properties of N-ethyl-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-amine?
N-ethyl-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-amine has a molecular weight of 195.00 g/mol, XLogP of 0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-amine is sourced from PubChem (CID 101473074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).