[(3S)-7-ethoxy-4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine

C10H13BFNO3 — CID 66695355

IUPAC[(3S)-7-ethoxy-4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine
SMILESCCOc1ccc(F)c2c1B(O)O[C@@H]2CN
InChIInChI=1S/C10H13BFNO3/c1-2-15-7-4-3-6(12)9-8(5-13)16-11(14)10(7)9/h3-4,8,14H,2,5,13H2,1H3/t8-/m1/s1
InChIKeyDMAVCLMJKGWOIF-MRVPVSSYSA-N
MW225.03 g/mol
LogP-0.06
Rot. Bonds3

About [(3S)-7-ethoxy-4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine

[(3S)-7-ethoxy-4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine (PubChem CID 66695355) has the molecular formula C10H13BFNO3 and a molecular weight of 225.03 g/mol. Its IUPAC name is [(3S)-7-ethoxy-4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine.

Molecular Properties

Compound Name[(3S)-7-ethoxy-4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine
PubChem CID66695355
Molecular FormulaC10H13BFNO3
Molecular Weight225.03 g/mol
Exact Mass225.10
IUPAC Name[(3S)-7-ethoxy-4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine
SMILESCCOc1ccc(F)c2c1B(O)O[C@@H]2CN
InChIInChI=1S/C10H13BFNO3/c1-2-15-7-4-3-6(12)9-8(5-13)16-11(14)10(7)9/h3-4,8,14H,2,5,13H2,1H3/t8-/m1/s1
InChIKeyDMAVCLMJKGWOIF-MRVPVSSYSA-N
XLogP-0.06
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.03
LogP ≤ 5-0.06
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 [(3S)-7-ethoxy-4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine?
The IUPAC name of [(3S)-7-ethoxy-4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine (CID 66695355) is [(3S)-7-ethoxy-4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine.
What is the SMILES notation for [(3S)-7-ethoxy-4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine?
The canonical SMILES for [(3S)-7-ethoxy-4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine is CCOc1ccc(F)c2c1B(O)O[C@@H]2CN.
What is the InChIKey of [(3S)-7-ethoxy-4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine?
The InChIKey is DMAVCLMJKGWOIF-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H13BFNO3/c1-2-15-7-4-3-6(12)9-8(5-13)16-11(14)10(7)9/h3-4,8,14H,2,5,13H2,1H3/t8-/m1/s1.
What are the key properties of [(3S)-7-ethoxy-4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine?
[(3S)-7-ethoxy-4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine has a molecular weight of 225.03 g/mol, XLogP of -0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-7-ethoxy-4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl]methanamine is sourced from PubChem (CID 66695355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).