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

C16H17BFNO3 — CID 87056186

IUPAC1-[3-fluoro-4-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]ethanamine
SMILESCc1c(Oc2ccc(C(C)N)cc2F)ccc2c1B(O)OC2
InChIInChI=1S/C16H17BFNO3/c1-9-14(5-4-12-8-21-17(20)16(9)12)22-15-6-3-11(10(2)19)7-13(15)18/h3-7,10,20H,8,19H2,1-2H3
InChIKeyLKHWQSZVOZRQIZ-UHFFFAOYSA-N
MW301.13 g/mol
LogP2.16
Rot. Bonds3

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

1-[3-fluoro-4-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]ethanamine (PubChem CID 87056186) has the molecular formula C16H17BFNO3 and a molecular weight of 301.13 g/mol. Its IUPAC name is 1-[3-fluoro-4-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]ethanamine.

Molecular Properties

Compound Name1-[3-fluoro-4-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]ethanamine
PubChem CID87056186
Molecular FormulaC16H17BFNO3
Molecular Weight301.13 g/mol
Exact Mass301.13
IUPAC Name1-[3-fluoro-4-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]ethanamine
SMILESCc1c(Oc2ccc(C(C)N)cc2F)ccc2c1B(O)OC2
InChIInChI=1S/C16H17BFNO3/c1-9-14(5-4-12-8-21-17(20)16(9)12)22-15-6-3-11(10(2)19)7-13(15)18/h3-7,10,20H,8,19H2,1-2H3
InChIKeyLKHWQSZVOZRQIZ-UHFFFAOYSA-N
XLogP2.16
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.13
LogP ≤ 52.16
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 1-[3-fluoro-4-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]ethanamine?
The IUPAC name of 1-[3-fluoro-4-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]ethanamine (CID 87056186) is 1-[3-fluoro-4-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]ethanamine.
What is the SMILES notation for 1-[3-fluoro-4-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]ethanamine?
The canonical SMILES for 1-[3-fluoro-4-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]ethanamine is Cc1c(Oc2ccc(C(C)N)cc2F)ccc2c1B(O)OC2.
What is the InChIKey of 1-[3-fluoro-4-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]ethanamine?
The InChIKey is LKHWQSZVOZRQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BFNO3/c1-9-14(5-4-12-8-21-17(20)16(9)12)22-15-6-3-11(10(2)19)7-13(15)18/h3-7,10,20H,8,19H2,1-2H3.
What are the key properties of 1-[3-fluoro-4-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]ethanamine?
1-[3-fluoro-4-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]ethanamine has a molecular weight of 301.13 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-6-yl)oxy]phenyl]ethanamine is sourced from PubChem (CID 87056186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).