[3-fluoro-4-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine

C15H15BFNO3 — CID 90646684

IUPAC[3-fluoro-4-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine
SMILESCc1c(Oc2ccc(CN)cc2F)ccc2c1B(O)OC2
InChIInChI=1S/C15H15BFNO3/c1-9-13(5-3-11-8-20-16(19)15(9)11)21-14-4-2-10(7-18)6-12(14)17/h2-6,19H,7-8,18H2,1H3
InChIKeyZCITXZXBLWIHHP-UHFFFAOYSA-N
MW287.10 g/mol
LogP1.60
Rot. Bonds3

About [3-fluoro-4-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine

[3-fluoro-4-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine (PubChem CID 90646684) has the molecular formula C15H15BFNO3 and a molecular weight of 287.10 g/mol. Its IUPAC name is [3-fluoro-4-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine.

Molecular Properties

Compound Name[3-fluoro-4-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine
PubChem CID90646684
Molecular FormulaC15H15BFNO3
Molecular Weight287.10 g/mol
Exact Mass287.11
IUPAC Name[3-fluoro-4-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine
SMILESCc1c(Oc2ccc(CN)cc2F)ccc2c1B(O)OC2
InChIInChI=1S/C15H15BFNO3/c1-9-13(5-3-11-8-20-16(19)15(9)11)21-14-4-2-10(7-18)6-12(14)17/h2-6,19H,7-8,18H2,1H3
InChIKeyZCITXZXBLWIHHP-UHFFFAOYSA-N
XLogP1.60
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.10
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine?
The IUPAC name of [3-fluoro-4-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine (CID 90646684) is [3-fluoro-4-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine.
What is the SMILES notation for [3-fluoro-4-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine?
The canonical SMILES for [3-fluoro-4-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine is Cc1c(Oc2ccc(CN)cc2F)ccc2c1B(O)OC2.
What is the InChIKey of [3-fluoro-4-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine?
The InChIKey is ZCITXZXBLWIHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BFNO3/c1-9-13(5-3-11-8-20-16(19)15(9)11)21-14-4-2-10(7-18)6-12(14)17/h2-6,19H,7-8,18H2,1H3.
What are the key properties of [3-fluoro-4-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine?
[3-fluoro-4-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine has a molecular weight of 287.10 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]methanamine is sourced from PubChem (CID 90646684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).